CrystalMaker Changelog

What's new in CrystalMaker 11.0.2

Feb 15, 2024

Improved Density of States. A new constant-separation sampling algorithm is used, to ensure that no direction is prioritised.
Users can now override the automatic sampling count by specifying their own number of sampling points, via the Simulation pane of the Preferences panel. (Note that, invariably, the final number of sampling points may be lower than specified, so as to ensure a constant distribution of points throughout reciprocal space.)
Added OH Potentials. Potentials for the O-H group have been added for some oxide and silicate materials, e.g., hydrous silicates such as Lizardite.
Improved Auto Close Behaviour. The Extras inspector has an "Auto Close" feature which allows you to click on any disclosure group and have a previously-open group closed automatically, thereby reducing visual clutter (and the need for scrolling). The problem is if you want to have several groups open at any time; whilst you could turn off the "Auto Close" feature entirely, we now provide a temporary override option: simply shift-click on one or more disclosure groups to prevent other groups from being closed.
New Video Tutorials. We have added a new 21-minute video tutorial, introducing the document window interface. This outlines the main program design including toolbar, tool strip, sidebar, inspector - plus the new Selection, Legend and Scale Bar inspectors. Also new is a short 4-minute tutorial showing how to use your Mac's FaceTime camera to rotate or scale your structure.
The new videos can be found in the Video Tours section of CrystalMaker's Gallery window. (You can also find the videos - together with many others - on our website, or our YouTube channel.)
Updated User's Guide. The User's Guide now includes new sections on Planar Packing Factors, Molecular Volume & Surface Area, Density of States and also Physical & Thermodynamic properties. We have also extended the section on the Phonons Explorer to provide more instructions about selecting individual modes and measuring their frequencies.
Miscellaneous. This version includes miscellaneous bug fixes and enhancements.
Renamed the Range > Show All Atoms in Range command as “Show All”. This command now also regenerates any volumetric datasets so that any hidden voxels are shown.
Added the Stereo button to the default toolbar configuration.
Added a preference for frequency units in the Simulation pane of the Preferences panel. This setting will be used for the Vibrations- and PHonon Explorer windows. Note that the program now correctly converts y-axis values to the user's units at all times.
Updated our file import code to use Apple's latest APIs for filetype identification.
Fixed a program hang when attempting to cancel a constant-NPT Monte Carlo simulation.
Fixed a problem with the Info Pane flickering during simulations.
Fixed a crash when attempting to simulate phonons for crystals without bonding and without any appropriate potentials. Under these conditions the program would normally fall back onto Universal Force Field potentials - but as these do require bonding, the program would crash.
Fixed a problem with Monte Carlo simulation for the constant NPT ensemble. Certain structures would collapse into a plane, owing to (formerly) distant neighbours becoming too close to the central atoms.
Fixed a bug with the calculation of the elastic constants tensor.
Fixed a bug with the calculation of the dielectric constants tensor, which caused predicted refractive indices to be too low.
Fixed a bug with calculating phonons when using a "Buckingham Potential" for certain materials such as Sylvite (KCl).
Fixed a memory leak with the density-of-states histogram.

New in CrystalMaker 11.0.1 (Jan 16, 2024)

New in CrystalMaker 11.0.0 (Jan 4, 2024)

Crystal-energy modelling. Whilst earlier versions of CrystalMaker provided geometry optimisation ("relaxation") and basic energy calclulation for molecular structures, CrystalMaker 11 features a vastly-more powerful crystal-energy modelling engine.
At the core of this is a massive library of parameterised potentials. The program uses smart selection criteria, based on existing bonding criteria and detailed knowledge of atomic environments. Energy minimisation uses a novel hybrid Monte Carlo and least-squares technique, permitting real-time relaxation.
Energy minimisation for a wide range of crystal structures, on your desktop.
High-quality parameterised potentials.
Innovative Monte Carlo technique to avoid "false minima".
Least Squares finale for finer-scale control.
High-performance results with low overheads.
Structure updates in real time, with energy graph and output logging.
Surface relaxation. The new Relax Slab command allows surfaces to be relaxed. The command starts by using a pair of visible lattice planes to delineate the top- and bottom of a slab. A dummy unit cell is constructed, in the plane of the slab, with a significant "vacuum gap", so as to provide surface periodicity, without "edge effects" from structures above or below.
Define upper- and lower surfaces using lattice planes.
Automatic generation of a "surface cell" with vacuum gap.
Combined Monte Carlo/Least Squares energy minimisation.
Phonons Explorer. CrystalMaker 11 can calculate vibrational modes for crystals, including dispersion curves and structural animations. Lattice waves, or "phonons", can be visualized for any point in reciprocal space. You can specify two points in reciprocal space and have the corresponding disperson curves shown; simply click on a point on a dispersion curve to define a wave vector and visualize its vibrational mode.
Calculation of all vibrational modes, with eigenvectors and eigenvalues.
Display dispersion curves between specified points in reciprocal space.
Click a curve to visualize the corresponding vibration.
Rotate your structure as it vibrates.
Control vibration speed and amplitude.
Export a vibration movie.
Export detailed listings of all vibrational modes.
Simulate Temperature & Pressure. The Simulate Temperature & Pressure command lets you simulate the effects of temperature and, optionally, pressure. CrystalMaker will run a Monte Carlo simulation using either constant volume ("NVT") or constant pressure ("NPT"), using the temperature/pressure you specify. The structure (ideally, a supercell) is updated in real time with energy values plotted.
As well as providing an interactive visualization of structural changes, this command provides a useful way of disordering an otherwise ideal material, e.g., to provide an "amorphous" structure for subsequent modelling calculations.
Specify an arbitrary temperature using °C, K or eV units.
Choose constant volume ("NVT") or constant pressure ("NPT") modes.
Monte Carlo simulation shows variation over time.
Real-time structure updates.
Can be used to "disorder" crystalline materials.
Density of States. As part of its energy modelling, CrystalMaker can calculate the density of states for your crystal. This can be visualized as a histogram showing the relative population of different vibrational frequencies. The underlying calculations also underpin predictions of physical and thermodynamic properties, as detailed in the next section.
This is a complex, time-consuming calculation. CrystalMaker makes extensive use of multi-threading to accelerate performance.
Detailed synopsis of energy levels and vibrational frequencies.
Summarize in a histogram.
Export graphics or as a table of data.
Calculations used for prediction of physical & thermodynamic properties.
Physical & Thermodynamic Properties. CrystalMaker 11 can now calculate physical and thermodynamic properties, as well as planar packing factors, molecular volume and surface area.
Thermodynamic Properties. CrystalMaker prompts for temperature and from the resulting density-of-states is able to calculate:
Zero-point energy
Vibration energy
Helmholtz free energy
Entropy
Specific heat capacity
Physical Properties. CrystalMaker uses its knowledge of the inter-atomic potentials to calculate:
Elastic constants tensor
Elastic modulii
Acoustic velocities: transverse ("s waves") and longitudinal ("p waves").
Young’s modulii
Poisson’s Ratio
Dielecctric tensor
Refractive Indices
Planar Packing Factors. CrystalMaker gives the maximum planar-packing factors for all symmetrically- distinct planes out to (333).
Molecular Volume & Surface Area. For a selected molecule, CrystalMaker calculates the filled volume using either Space-filling or Van-der-Waals radii, also showing the volume "lost" through atomic overlaps. At the same time, the surface area is calculated for the specified radii.
Display of "close contacts". CrystalMaker 11 can show short non-bonded contacts ("close-contacts") for molecular crystals. These are defined as inter-atomic distances shorter than than the sum of van-der-Waals radii (plus-or-minus an optional distance tolerance).
Simply select an atom in a molecule of interest and choose the new Selection > Show Close Contacts command. Any close contacts are shown as secondary bonds between atoms in the selected molecule and neighbouring molecules.
Automatically show all close contacts for any molecule(s) with selected atoms.
Customize range of close contacts, based on CrystalMaker’s list of van-der-Waals radii.
Supercharged "Packing Explorer". CrystalMaker 11 is the ultimate tool for designing new crystal structures. An all-new Packing Explorer lets you convert a molecule into a crystal, with full control over symmetry, cell parameters, molecular orientation and positionning - and with the option of real-time display of close contacts.
A new Tool Strip provides tools for real-time rotation, positioning, measurement and scaling. A new inspector features animated disclosure groups with live updates on packing efficiency and density.
Interactive tools for rotating and moving molecule inside new crystal.
New tools for measuring atoms and their distances.
Real-time readouts of density and packing efficiency.
New symmetry shortcuts for most-common molecular crystal space groups.
Cell-range sliders with choice of centring options.
Show close contacts, with option of distance display.
Auto range New commands to optimize the range display for crystal structures have been added. These make is easier to visualize intact coordination topologies for complex structures.
New commands include:-
Auto Range which sets the plot limits to ensure fully-bonded cations;
Show Repaired Cell, which expands the plot range to show fully-bonded cations whilst simultaneously hiding any out-of-cell cations; and
Repair Edges which uses the same combination of range expansion plus selective hiding of sites, focusing on the existing plot range, rather than a single unit cell.
The Range popover has been also been redesigned with new "double arrow" controls to expand axial ranges with a single click (shift-click to contract the range).
New Document Interface. CrystalMaker 11 has a sleek new interface, with a modern, full-height theme. For example, the Mac version features an integrated toolbar appearance with secondary button bar plus full-height sidebar.
Full-height (Mac) sidebar with rounded icons and list footer controls.
Integrated toolbar, to maximise your working space (requires macOS 11 "Big Sur" or later; on earlier systems a more traditional interface is used).
Button bar. The floating "tool strip" over version 10 has been replaced by a fixed "button bar" integrated below the toolbar. This can be toggled on or off using a dedicated Tools button.
Streamlined Inspector. The Inspector has been given a thorough makeover. Gone are the myriad tabs with their cryptic icons; in their place are just three tabs, with plain English titles. All lists of model properties (i.e., Atoms, Bonds, Planes and Volumetric Datasets) are combined under the "Model" tab. Other controls (formerly divided amongst separate "Model" and "Rendering" tabs) are grouped under the "Extras" tab.
When working with a selection, a dedicated "Selection Inspector" is shown. This can be hidden by clicking its close box and reverting to the regular inspector. (Click a selected element again to show its inspector).
Three main tabs: Info, Model, Extras.
Model tab combines four separate lists of structure properties.
Extras tab provides control over other model and rendering properties.
Auto opening/closing of disclosure groups makes it easy to access controls without clutter and helps minimise scrolling.
Selection inspector appears for Atom, Bond, Vector and Text selections.
Separate Legend and Scale Bar inspectors allow additional customization.
New "Volume" Inspector CrystalMaker 11 features a dedicated Volume inspector, allowing greater control over your volumetric datasets. More space means more room for inline list controls, making it possible to compare settings for multiple datasets. There is the option to "collapse" a list row, showing a slim summary row if space is at a premium. New controls permit the calculation of volume and surface area.
Inline controls replace a single popover.
Collapsible list items.
Selectable list rows (click the list header to select).
Colourised histogram.
Volume and surface area calculations.
Keywords Keywords can now be saved with each structure and used both for display, and for searching (via CrystalViewer).
Keywords can contain any characters apart from stop characters such as "." and semi-colons. They are displayed in a dedicated pane in the Info Inspector, immediately beneath the Notes pane (the pane can be resized by clicking and dragging its upper- or lower separators).
Existing keywords are displayed with coloured "cartouche" backgrounds. Individual keywords can be deleted by selecting them and pressing the delete key. New keywords can be typed amongst the existing coloured keywords; pressing return or the comma key, causes a new keyword to be converted to a "cartouche" (or removed, if it is a duplicate).
When typing keyword text, CrystalMaker auto-completes, based on previously- entered keywords, thereby making the operation simpler. If no keywords have been entered, then the program uses the system’s suggestions (requires macOS 10.15 or later).
Scale bar Earlier versions of CrystalMaker used a Ruler to indicate scale. This took up valuable screen space and wasn’t visible in the final output. CrystalMaker 11 replaces the fixed ruler with an optional scale bar, which can be repositioned, customized with variable fonts and scaling, and which will be shown in output graphics and video.
Drag scale bar to any one of eight positions on screen.
Click scale bar to display a dedicated Scale Bar inspector (click the Inspector’s close box to reveal the regular inspector).
Customize colour, font and size.
Customize edge inset, preferred length and thickness.
Improved Menu Layout. CrystalMaker 11 features three new menus: Range, Selection and Simulate. The first two help make frequently-used commands easier to access; the third includes new functionality related to the crystal-energy modelling.
Major reorganisation of the Model and View menus has taken place, with the aim of focusing "Model" on the displayed structure and "View" on the user interface (e.g., toolbar, sidebar and inspectors). To this end, the Legend, Grid and Scale Bar commands have been transferred from View menu to the Model menu. Both menus now include icons to help illustrate functionality.
Dedicated Range, Selection and Simulate menus.
Icons used in Model and View menus.
Screen tool selection possible via the View menu.
Annotation objects can be added from the Model menu.
Rationalised menu layouts to improve accessibility.
Renamed Volumetric Data commands to make their functions clearer.
Consolidated selection-specific calculation commands into a new Selection Info submenu.
We have also added the Find Atom command to the Atoms Inspector’s contextual and Actions menus.
Dynamic Red/Blue Stereo. Earlier versions of the program required some editing of colours in "Red/Blue Stereo" displays, to replace colours in the "danger zone" (i.e., close to pure red or cyan). CrystalMaker 11 now performs these adjustments automatically, restoring the original colours when existing stereo mode.
Colours with hue angles between 90° and 270° are now (slightly) de-saturated when switching to Red/Blue stereo; this makes them easier to view through the red lens (which would otherwise make all these colours too dark).
Note that the former Optimize for Red/Blue Stereo command is no longer required, and has been removed.
AI-Powered Hand Tracking. CrystalMaker for Mac now supports the use of hand gestures to control structural rotation and scaling. Unlike the Windows version (which supports hand tracking via a "Leap Motion Controller") no additional hardware is required. Instead, the program uses your own Mac’s built-in FaceTime camera, combined with Apple’s artificial-intelligence software.
CrystalMaker is designed to interpret single- and dual-handed gestures, to allow rotation. Dual-handed gestures - "expand" and "contract" - can be used for scaling. This is similar to the Windows version with a Leap Motion controller, but with the caveat that the palms of your hands should face the camera, in order to facilitate motion detection.
Rotate structures using one or two hands.
Scale structures using both hands.
Toggle hand tracking on or off using the Tracking button, or the Transform > Enable Hand Tracking command.
Gallery Window. When launching CrystalMaker for the first time a "Gallery" window will appear. This provides a springboard to open recent files, browse example files, video tutorials, the self-guided tutorials, documentation and support links.
Video tutorials can be displayed directly inside the window, without the need for a web browser.
CrystalViewer. CrystalViewer replaces CrystalMaker’s previous integrated structures library, and is a separate application. This reduces the overhead on CrystalMaker and makes it easier to download (and update). If not installed, CrystalViewer can be downloaded directly from CrystalMaker. Once installed, CrystalViewer shares CrystalMaker’s licensing data and provides an enhanced library experience.
Over 1200 curated crystal & molecular structures.
Materials, Minerals and Elements libraries with cross-indexed collections of thematic materials, e.g., semiconductors, biomaterials, battery materials.
Animated "Building Crystals" tutorials, teaching close packing, filling of interstices, covalent structures, silicates, etc.
Additional teaching libraries including lattice types, defects, crystal chemistry.
Catalogue your own structures by dragging them to User Files.
Browse via resizable icon and list views, organised by folder or flat view.
Search crystals and/or molecules by name, notes, keywords or composition.
Customizable sidebar with choice of hierarchical list or one of four indexes: structure names, mineral names, chemical formulæ or teaching resources.
View structures directly in CrystalViewer, or in CrystalMaker.
Global licensing engine. All new software products now share the same licensing engine and thus support our new licence bundles for research groups and for site licensing. This means that a single licence code can be used to activate all products (CrystalMaker, CrystalViewer, CrystalDiffract, SingleCrystal) on both Mac and Windows.
Users with just CrystalMaker can still use CrystalViewer, as the latter program can share CrystalMaker’s licensing information. (In these cases, you should licence and install CrystalMaker prior to launching CrystalViewer.)
Use CrystalViewer with a licensed copy of CrystalMaker.
Customers with annual group or site bundles can licence all four products by entering the bundle licence code for just one of the products (instead of having to enter individual icence codes).
Bundle licence codes work for both Mac and Windows.
Unique serial number for each purchase.
Other Changes. CrystalMaker 11 includes a plethora of "under-the-hood" changes, designed to improve usability and performance.
Changed Mac system requirements. CrystalMaker 11 has been extensively tested on the latest macOS 14 "Sonoma" and is backwards-compatible to MacOS 10.14 "Mojave". Earlier systems, including 10.12 "Sierra" are no longer supported.
New-style application icon. This follows the modern macOS theme with an "iOS" style rounded button.
Legend inspector, with control over text font and size.
Vertical Output Log. The document’s Output Log can now be toggled between a (default) horizontal layout and a vertical layout - useful for extended bond search data.
Streamlined Help System. Replaced the (antiquated) "Online Help" pages with PDF and video documentation.
Improved CIF Import. CrystalMaker now recognises Greek letters and special symbols imported from CIF files and will load these into the Notes pane.
Improved View Direction presets. Holding down the option key causes the presets to be displayed as negatives.
Improved Rotator popover. This uses a larger angle display with presets and improved functionality. The rotator no longer automatically closes whenever a rotation increment is chosen; it stays open so one can choose another angle; the rotator angle is always shown enabled; two preset angles are made visible: 30° and 90°. Clicking these immediately sets the angle, without requiring use of the popup menu.
Synchronize structures in other windows. Synchronizing multiple structures has become a key feature in generating animations, but many users asked to be able to synchronize structures in other windows, as a way of ensuring a consistent display theme.
Framework automation. The new Transform > Automate > Silicate Framework command works with silicate or phosphate structures to automatically show their framework topologies. The command will duplicate the current structure, delete any oxygens, replace any bonds with framework bonds (e.g., Al–Al; Al–Si; P–P) and replots the structure as a "Stick" plot.
Improved Animation Playback Controls: the drop-down Actions menu no longer has a "Presets" submenu; instead, new Make Animation and Make Slideshow controls make it easier to switch between commonly-used themes.
Bonds Inspector distance histograms. Individual element-pair distance ranges can be instantly previewed directly in the Bonds Inspector, without requiring a separate trip to the Distance Explorer. Click the Histogram button in any Bond Specification list row to show a popover with the range of distances for that element pair.
Auto Perspective. CrystalMaker can now automatically calculate the most-realistic-looking perspective view distance, based on the current window size, its resolution, scale and your present viewer-to-screen distance (Preferences panel). To enable auto perspective, set the "Auto-calculate" checkbox in the Perspective group of the Extras inspector.
Perspective Fly Through. A new "fly through" option has been added to the Perspective group. Users can simply click the "Start" button to fly into a material, or they can click the Customize button to display a popover. Options include the final view distance, the number of steps, whether or not to override the auto-calculated final scale, and whether to save an image sequence. The latter option results in individual image files, which can be used to create a movie (e.g., with QuickTime Player). The default final scale is calculated to give the effect of moving into the material, so that we don’t just increase the degree of perspective "distortion", but do actually move closer to the material.
Greyscale option for red/blue stereo. With this option enabled, colours are automatically changed to their greyscale equivalents in red/blue mode (and, as with "colour mode", the original colours are restored when red/blue stereo ends).
Improved Select Bonds command. The Select > Bonds Between Selected Atoms command has been changed so that it now de-selects the atoms afterwards. This makes it easier to delete bonds, as required.
Deselect Corresponding Atoms command added to the Atoms Inspector’s contextual and Actions menus. This is useful when working with complex selections where one wants certain atoms in a selected fragments to be selected, and others to be de-selected.
Polyhedral Output. Added polyhedral output to the Calculate > Structure Info submenu. This results in a list of vertices and a list of faces, each with an array of vertex IDs.
Revised inspector layout: moved the "Sphere Translucency" control from the General- to the Ball & Stick disclosure group. The General group has now been renamed as "Line Widths".
Improved Lattice Planes Inspector. Instead of showing three separate indices fields, we now show a single field, which contains a nicely-formatted (hkl) display. Clicking this converts from formatted- to a plain string (and back again, when the edited is finished).
Safer Chem3D file loading. Import now stops after the number of atoms given in the file header (even if this means that other atoms included in the file are then lost).
Numeric keypad support. CrystalMaker now recognises the numeric keypad, and this can be used in place of the Rotation popover to rotate structures (as for CrystalMaker 9).
Preserve lattice planes after transformation. Transforming unit cell now transforms any lattice planes, updating their Miller Indices display in the Planes Inspector and moving the planes back to the centre of the unit cell.
Extended CMTX file format. New fields include the date (DATE), program version (VERS), chemical formula (FORM) and density (DENS). The program also now allows for unlimited numbers of occupants per site (previously limited to 3 for this format).
Improved Export Structures command (Mac). Users can now specify any location for the exported files: they no longer need to be saved in the "Downloads" folder!
Smarter auto bonding. Automatic Bonding now avoids X–Y bonds where X and Y are F, Cl, Br, I, At or O. With the new code we avoid F–O bonds, for example.
Water Molecule Support. Users can now add water molecules to sites using the faux element symbol "Wa". This is now recognized by the program (we have added it to all of our built-in element tables using a default "radius" of 1.375 Å, corresponding to a molecular diameter of 2.75 Å) and its "atomic number" (10) and "atomic weight" (18.016) is built in. This should now allow hydrous mineral phases, in particular, to be correctly set.
Improved formulæ. Formula output now identifies OH and Wa symbols and replaces them with "(OH)" and "(H2O)", respectively.
Improved support for disorder groups. CrystalMaker now requires at least three disorder groups (SHELX "parts") to start plotting separate structures; if we have only two groups (i.e., "Group 0" and "Group 1"), then a single, composite structure (0+1) is plotted. Previously in such cases we ended up with the duplication of the structure.
Suppress anion-anion bonds. Added the option to suppress anion-anion bonds as part of automatic bond generation. This is useful for inorganic structures such as silicates - but some chemists want these bonds generated by default. Our default behaviour is indeed to do this, but mineralogists have the option to turn it off. This option is displayed in the Preferences panel and also in the Auto Bonding sheet
Surface Area calculation. We can now calculate the (visible) surface area of the Surface overlay or for any selected volumetric dataset. (N.B., since volumetric display is voxel based, this is necessarily approximate in nature).
Molecular Surfaces. A new "Show Molecular Surface" command is enabled if a selection exists; thereupon a selection is extended to the entire visible molecule and the user is presented with a simplified version of the Filled Space sheet, allowing them to specify the surface type and sampling interval (but not to the make the surface visible or specify hidden atoms).
Rationalised Void Space Visualization. The newly-renamed Void Space command now displays a sheet without the option of toggling between void space and filled space. This serves to further differentiate the command from the Filled Space command.
Improved About Window. The window has a modern "full-content height" design and includes more information about the licence type and extent.
Improved Stereo-Pair Plots. Users can highlight and measure atoms in either left or right images; highlights are now shown only for the clicked side of the pair, and they are correctly aligned for the stereo-separation angle.
Improved textbox shadows. If a text box has a solid fill, the contents of the text box are not drawn with a shadow; this is reserved for the text box fill.
New Show/Hide Atom Labels command added to the Selection menu. This is a convenience, and allows users to quickly toggle atoms labels on or off for a selection (as an alternative to using the Selection inspector).
Improved Animation. Depth Fading, Perspective and 3D Stereo can now be toggled for all structures during an animation, via the checkbox controls in the Extras inspector. (Previously, these only worked for the current structure.)
Touch Bar Customization. For those with older MacBook Pros, CrystalMaker 11 improves support for the Touch Bar by providing customization options, which are presented in a special system interface.

New in CrystalMaker 10.8.3 (Jun 22, 2023)

New in CrystalMaker 10.8.2 (Mar 6, 2023)

New in CrystalMaker 10.8.1 (Nov 8, 2022)

New in CrystalMaker 10.8 (Sep 26, 2022)

Powerful Auto Rotation. The "Spin" popover has been completely redesigned, allowing for structure- rather than screen-specific rotation, e.g., rotating about a specific bond or cell axis, and preserving the rotation axis as the structure is manually rotated.
The new popover includes an option for “unlocked rotation”, whereby the rotation axis can be rotated (relative to the screen), such that the user can reposition a spinning cube, say. This makes it easy to record video with inclined rotation: great for showing a unit cell, or a spinning molecular group around an inclined rotation axis.
Rotation axes can be defined parallel to the screen axes, the nearest unit cell axis—or entirely customized, via the angle fields. For the first time, oscillation mode can work about any axis: not just the screen Y axis.
Note: you can record "rotation movies" about your structure-specific axes; just remember to specify the Custom (From Spin Popover) option when you choose the File > Export Video > Rotation Movie command.
New View Commands. New commands have been added to view the structure parallel to, or perpendicular to, an existing selection:-
Bond Selection. Users can now opt to view the structure along a selected bond, or to make that bond vertical. New View Along Bond and Make Bond Vertical buttons have been added to the Bond Selection Inspector.
Atom Selection. New View Along Atoms and Make Atoms Vertical buttons have been added to the Atom Selection Inspector.
General Selection. The Transform > View Direction submenu now includes a command to view perpendicular to the overall selection.
Nano Spirals. Redesigned the Bend Selection sheet to include a new Radial Offset field. This allows the one to define a spiral (instead of circular) section.
Mean distance from plane. The Calculate > Distance from Plane command now calculates the mean distance and standard deviation; these values are printed in the Output Log, after the individual distances.
Faster "Speed Sync". It is now possible to rapidly synchronize a multi-structure document by holding down the shift key whilst pressing the toolbar's Sync button. This skips saving a backup step (which can be a long-winded operating), allowing faster operation.
Miscellaneous. This version includes miscellaneous fixes and enhancements.
Replaced the former Transform > Spin menu command with a dedicated Spin submenu. This provides access to a dedicated keyboard shortcut (cmd-opt-I) as well as a new Adjust Spin command: an alternative way of accessing the Spin popover, for those unfamiliar with the technique of clicking-and-holding the Spin toolbar button.
Speedier popovers. Clicking a "delay" popover button (such as the Spin toolbar button) now causes the popover to appear after a shorter delay.
Exporting visible- or crystal-coordination output now results in unit cell parameters being added to the output file.
For the sake of clarity, removed the "duplicate" C2221 space group settings corresponding to [bac], [bca] and [cba] settings. This leaves a single listing each for the axial settings, viz. C 2221, B 2221 and A 2122.
Improved molecular modelling results, with a new three-body potentials files containing revised values. A diagnostic output call - which could cause the program to bog down in certain cases - has been removed.
CIF files containing anisotropic temperature factors expressed in the (rarely used) Bij format, are now imported correctly.

New in CrystalMaker 10.7.3 (Jun 21, 2022)

New in CrystalMaker 10.7.2 (Mar 4, 2022)

New in CrystalMaker 10.7.1 (Feb 9, 2022)

New in CrystalMaker 10.7.0 (Dec 8, 2021)

Redesigned Distance Explorer. The Distance Explorer has a sleek new design, with an elegant tool strip replacing the former "Inspector" pane, and an always-visible Sidebar offering easy customization of distance searches. The window uses Apple's new "integrated" toolbar design and features a tabbed selector button to switch between a conventional distance display, and a new Pair Distribution Function capability (see below).
The option to "remove duplicate distances" has been removed, as this is now performed automatically, based on whether or not the window is in "Pair Distribution Function" mode.
Increasing or decreasing the distance limit is now much faster, as the program is able to retain its existing distance data and merely calculate distances in an expanded range interval.
The graph now shows the y-value(s) at the current cursor position.
As with earlier versions of the program, tabulated distances can be viewed in a retractable Table view, and graphics can be dragged-and-dropped into other programs, or exported via the toolbar's Output button.
Pair Distribution Functions. CrystalMaker can now calculate full x-ray and neutron pair distribution functions - G ( r ) - as well as “partial” P.D.F.s - gmn( r ) - for specific element pairs. This functionality is accessed via the Pair Distribution Function tab of the revised Distance Explorer window.
When switching to PDF mode, CrystalMaker will automatically generate the requisite range of atoms and ensure that all potential element pair combinations are searched (including "duplicate" pairs such as A → B and B → A, as required under the definition of the PDF).
Also in PDF mode, the Search sidebar changes to allow selection of either "full" or "partial" functions. In the latter mode, a list of all potential element-pairs is enabled, permitting selection of individual "partial" PDFs.
Full, neutron P.D.F.s are calculated using the same tabulated nuclear scattering lengths as used in our CrystalDiffract and SingleCrystal programs.
Full, x-ray P.D.F.s are calculated using the atomic numbers of any elements.
Note that partial PDFs are dimensionless, do not incorporate scattering terms, and will appear the same regardless of which radiation type is selected.
Faster Synchronization. A new Sync button is available, and can be added to the toolbar via the Customize Toolbar... command. Clicking this button brings up the usual Synchronize sheet, but holding down the shift key bypasses the sheet and allow you to quickly apply the last-set options to all structures in your document. If you regularly find yourself making changes to sequences and needing to re-synchronize, this shift-click technique should prove convenient.
Miscellaneous. This version includes miscellaneous fixes and enhancements:
Updated the CrystalMaker User's Guide with a detailed description of Pair Distribution Functions and how they are calculated (see Chapter 12: Measurement). Also updated documentation regarding the new Use Auto Scale checkbox in the Range popover.
CrystalMaker can now deal with rogue "PDB" files generated by certain third-party simulation programs (which will remain nameless). These files - touted as being in the PDB format - lack any space group or symmetry information, and hence violate the strict PDB formatting rules. When faced with such a file, CrystalMaker will warn the user that the file is not syntactically valid, and offer to apply a default 'P 1' space group and display any data.

New in CrystalMaker 10.6.6 (Nov 9, 2021)

New in CrystalMaker 10.6.5 (Sep 27, 2021)

Plot Range Auto Scale Option. The Range popover now includes an "Auto Scale" checkbox. This is enabled by default, meaning that the structure will be rescaled to fit inside the graphics pane in any orientation. However, you can now disable this setting, which allows you to preserve the scale when making range adjustments.
This will be particularly useful when viewing a structure along its long dimension, and adjusting the range perpendicular to this dimension; no longer will the structure appear to shrink when comparatively minor adjustments are made.
This change should help improve continuity when making subtle changes to a structure. (Users can always click the toolbar's Auto Scale button if re-scaling is required.)
Multi-Touch Volumetric Threshold Slider. When adjusting the minimum and maximum thresholds for volumetric datasets, you can now use multi touch. Simply position your mouse pointer over one of the two slider "thumbs", then gently slide two fingers to the left or right, across your trackpad. The slider thumb nearest to the mouse responds.
This allows a smoother and more precise adjustment of the thresholds, compared to clicking-and-dragging the mouse.
Licence Expiry Warning. For expiring licences, a warning message is now shown close to the expiry date. This appears once a week for three weeks, and then daily.
Changed Scaling Behaviour for Isolate/Hide commands. The following commands no longer automatically reset the scale:
Isolate Selection
Isolate Selected Molecules
Isolate Selected Fragments
Hide Fragments
Miscellaneous. This version includes miscellaneous fixes and enhancements:
Rendering volumetric datasets as iso-surfaces or iso-volumes is now ca. 2x faster.
The Check for Update command is now available when running in "Demo Mode".
Fixed a rare issue with the rendering of "two tone" bond cylinders, which could see the colours reversed.
Fixed a memory leak associated with changing the threshold(s) for displaying volumetric datasets.
Fixed an issue in which sliced volumetric datasets - rendered as "iso volumes" could show incorrect or random colouring.

New in CrystalMaker 10.6.4 (Aug 16, 2021)

New in CrystalMaker 10.6.3 (Jul 8, 2021)

New in CrystalMaker 10.6.2 (May 17, 2021)

New in CrystalMaker 10.6.1 (Mar 2, 2021)

Improved File Export Options. The File > Export Data submenu has been improved, both in terms of layout and command names. Submenus are now used to group related commands, e.g., a new Coordination Environments submenu gives access to the former Visible Coordination and Crystal Coordination commands; and a new PDB submenu give a choice of "molecule" or "crystal" export. The "HTML Structure Report" command has now been renamed as "HTML", and grouped with other external formats.
Improved XYZ Export. When choosing to export XYZ data, earlier versions of CrystalMaker X exported all structures loaded in the current document, regardless of visibility. Some users found this confusing, so we have now added the option to only export visible structures to an XYZ file. This option - and the "all structures" option are now accessed via a new File > Export Data > XYZ submenu.
Miscellaneous. This version includes workarounds for Apple bugs affecting M1 processors and "Big Sur"; we also include miscellaneous fixes and enhancements.
Workaround for Apple graphics bug on M1 processors: bonds were being displayed in red or black. This issue has been reported to Apple; in the meantime, we have devised a workaround.
When importing volumetric data from CUBE, Voxel or GRD formats, the user's preferred display style (as defined in the Preferences panel) is applied to the resulting visualizations.
Improved licensing agreement viewer (as accessed via the Licence button in the "About" window. This no longer requires users to explicitly "agree" or "disagree" when merely reviewing the content.
"Sliding sidebars" now animate correctly on macOS 11 "Big Sur".
Fixed a problem with exporting stereo-pair graphics at very-high resolution which resulted in an interleaved series of images instead of a seamless view.
Fixed an issue with the Discard Symmetry command; new atoms are now immediately generated corresponding to the increased number of sites in the asymmetric unit.
Workarounds for popup menus in Big Sur. Changed system behaviour led to titles being shown clipped.
Fixed a potential issue with entering blank values into the Supercell sheet data fields; zeroes are now used in these cases.
This version includes additional stability improvements and integrity checks to ensure safe operation.

New in CrystalMaker 10.6.0 (Dec 9, 2020)

New in CrystalMaker 10.5.5 (Nov 13, 2020)

New in CrystalMaker 10.5.4 (Aug 31, 2020)

New in CrystalMaker 10.5.3 (Jun 4, 2020)

Enhanced Precision for Hexagonal Cells. CrystalMaker will now, by default, identify special positions in crystals with hexagonal lattices and enhance their precision. The sites in question correspond to x or y values with fractional coordinates close to 1/6, 1/3, 2/3 or 5/6. CrystalMaker's existing 64-bit precision means that even sites entered using four decimal places (e.g., "0.3333") will result in the display of "split sites", which is undesirable in the majority of cases. The new scheme will intercept such positions and replace their coordinates with their fractional equivalents.
This option can be disabled using a new "Enhance precision" checkbox in the General pane of the Preferences panel. Please note also that any sites entered with less than four decimal places (e.g., "0.333") will be treated as intentional, and won't be offset to the nearest fractional (1/3) value.
Improved SYSTRE File Import. SYSTRE files - which are designed to show symmetry-related framework topologies - are now imported without inserting dummy edge atoms. Instead, CrystalMaker uses its in-built symmetry-related bond detection, applying appropriate colouring to individual bonds in the framework.
CrystalMaker will pre-generate an extended range of lattice, allowing users to expand the plot range and still retain symmetry-related bonding colouring. However, please note that massive range changes will reset bond colouring to default values.
Miscellaneous. This version includes miscellaneous enhancements and fixes:
The default surface opacity has been increased from 0.4 to 0.95 to make the surface easier to see, whilst still allowing a (subtle) peek of the structure inside.
Fixed an auto-scaling issue with volumetric data. If no atoms or unit cell frame were visible, the Auto Scale command caused voxels to vanish.
Dragging-and-dropping a structure thumbnail into another window now correctly transfers surface type and colour information.
Improved the way in which selected sites are merged in a crystal, as part of the Merge command. Sites with the same fractional coordinates but different site occupants now use the colour and radius settings for the dominant element.
Fixed a problem importing VASP volumetric data which had required the user to reset the plot range in order to see any datasets.
Fixed a cosmetic issue with zero indices appearing occasionally when setting the view direction. This (rare) issue occurred when attempting to display rational indices, with the resulting large numbers overflowing the display space.

New in CrystalMaker 10.5.2 (May 4, 2020)

New in CrystalMaker 10.5.1 (Apr 7, 2020)

New in CrystalMaker 10.5.0 (Mar 31, 2020)

Works with SingleCrystal 4. The single-crystal diffraction commands now work with the all-new 64-bit SingleCrystal 4. This includes the existing "Live Rotation Mode", as well as new commands to Add and Replace diffraction patterns.
Please note: for these commands to work you will need to have installed SingleCrystal 4 in your Applications folder - and unlocked that application. These commands do not work in "Demonstration Mode" for either application.
Live Intensity Mode with SingleCrystal 4. Users with the full-feature version of SingleCrystal 4 can now take advantage of a new, "Live Intensity" mode with CrystalMaker. When this mode is enabled, via CrystalMaker's Calculate > Single-Crystal Diffraction > Enable Live Intensities command, then any changes made to the crystal structure in CrystalMaker will cause the corresponding single-crystal diffraction pattern in SingleCrystal 4 to be updated. For example, you might select one or more atoms in CrystalMaker, move or rotate them, change their occupancies - or event animate a phase transition - and whilst this is happening, the simulated single-crystal diffraction pattern will be updated live.
SYSTRE File Import. CrystalMaker can now read from SYSTRE data files and show symmetry-related bonding topologies.
SYSTRE is a "Java" program for analysing periodic nets in crystal structures. CrystalMaker can read from its Structure File format (file extension ".cgd") and will show symmetry-related bonds in the structure using colour coding. As connectivity is the raison d'etre of this format, a default "stick" model type is automatically applied.
Because CrystalMaker's bond generation algorithm is based on element-pair/distance combinations, the program has to undertake some additional steps in order to popagate symmetry-related bonds throughout an extended structure. This involves the insertion of "dummy" atoms at the centre of each bond, with unique element symbols.
Calculate Distance Between Planes. Whilst CrystalMaker can easily calculate the d-spacing for any set of lattice planes (via the D-Spacing Calculator), it was not possible to directly calculate the instantaneous distance between two lattice planes displayed on screen. In this version, we have added a new Calculate > Distance Between Planes command, which calculates the perpendicular distance between two parallel lattice planes.
To use this command, use the Lattice Planes group in the Volume Inspector to add two parallel planes to the structure; you can move the planes relative to each other, and then use this command to calculate their separation.
Export Vibrational Spectra. You can now export simulated vibrational spectra to a text file by right-clicking in the Vibrations Explorer graph and choosing Export Data from the contextual menu that appears.
Miscellaneous. This version includes improved "pie-chart" spheres, improved user interface design and minor fixes.
Pie-chart spheres can now show up to eight coloured sectors (instead of four).
The Legend and Tool Strip now provide haptic feedback when "snapping" into position on the screen.
Segmented buttons in the window toolbar now have Help tips (requires macOS 10.13 or later).
Improved the Transform > Unit Cell menu icons. These are now easier to read in "Dark Mode".
Added a New Window command to the program's Dock menu. This allows you to create a new document from any "Space", without having to bring an existing window to the front (and risk changing the active space as a result).
The File > Open File with Format command has been renamed as Open with Format.
The Library viewer's left/right ions have been redesigned to make them more distinctive on a variety of different backgrounds.
In "Demo Mode", Library window folders and sub-folders are now sorted correctly.
Improved VASP import: the program can now cope with blank lines at the end of POSCAR files, and between different datasets in multi-structure files.
Improved STL 3D output: fixed a bug that caused gaps to appear between some coordination polyhedra.
Improved "Demo" alert, with a clearer layout and an attractive Help & Tutorials popover.

New in CrystalMaker 10.4.7 (Oct 23, 2019)

New in CrystalMaker 10.4.6 (Oct 14, 2019)

Workarounds for Bugs in Catalina. This version includes important workarounds for bugs in macOS 10.15 "Catalina" - specifically, a window flicking (an issue in Core Animation with Xcode 11) and garbled text on some machines (an inconsistency in a system pixel map function).
These bugs have been reported to Apple, but our workarounds mean we don't have to wait for any official bug fixes.
Notarized Application. In addition to being "code signed", this version is officially "notarized" by Apple - meaning it can be run (without workarounds) when downloaded onto a Mac running "Catalina".
New Symmetry-Related Bonds Algorithm. A new algorithm has been developed for selecting symmetry-related bonds. Whereas the old algorithm selected bonds whose site atoms matched, the new algorithm generates intermediate points along each bond and uses symmetry to match the corresponding points in other locations inside the unit cell. This gives a more-rigorous interpretation and makes working with inter-penetrating lattices (amongst others) easier.
Miscellaneous. This version includes miscellaneous enhancements and fixes:
Massive CIFs are now much faster to import.
CIFs that use space-group numbers no longer cause a "missing space group" warning.
DL_POLY "History" files now use unique names for the different structures loaded. Also, "History" files that contain only a single structure, can again be imported.
GROMACS files which contain 5-digit atom numbers are now read correctly.
When importing a text file, the site-labelling algorithm can now cope if an element symbol is in upper case.
This version now recognises the new "e-glide" convention, as used in space groups 39, 41, 64, 67 and 68.
This version supports licence codes with higher-value (> 4000) serial numbers.
Occasional problems associated with closing a document window on Mac OS X 10.10 - 10.12 have been resolved.
Fixed issues with centred atom labels not appearing correctly (this was an issue on systems using Intel Integrated Graphics).

New in CrystalMaker 10.3.3 (Sep 14, 2018)

Disordered Structure Support. This version supports SHELX "part" numbers and CIF "Disorder Groups". These indicate alternate versions of the structure and are displayed as separate structures in the Structures List.
Show Molecular Unit. An important new command has been added to the Transform > Atom Range and the toolbar's Tidy button. This combines the Show Asymmetric Unit command with the Repair Molecular Fragments command. This allows a quick view of an intact molecular unit, without the distraction of the full unit cell contents.
New Lighting Options with Multi-Touch Control. A fourth spotlight has been added, together with the option of backlighting. The latter allows for pleasing "halo" effects to be seen around sphere edges, when using rendered styles with specular reflection. Please see the new "Backlit Gold" example file in the Library Browser.
Each of the four lighting stereograms (in the Lighting group of the Rendering Inspector) now supports multi-touch. If the mouse pointer lies inside a stereogram, you can change the light direction using the following gestures: use "pinch" or "expand" gestures to change the elevation (i.e., to move the stereogram pole closer or further from the centre); use a rotate gesture to change the bearing.
The design of the lighting stereogram has also been improved, showing a rendered background with buttons to toggle the stereonet or backlight.
Extended Error Propagation. Error values for bond distances are now displayed more prominently throughout the program, including in the Selection Inspector, various Log output commands - as well as the Distances & Angles file export.
Improved Synchronize Command. The algorithm for determining the centre of each structure has been improved, which should make it easier to match different structures in a sequence.
A new Search Distance field allows the atom-level synchronization to be adjusted to cope with structures with large-scale atomic movements between successive frames.
Miscellaneous Changes. This version includes fixes for importing certain file formats, corrected gradient display options - and an expanded structures library:
A new command, Edit Bond Radii has been added to the Bond Inspector's Actions menu. This acts as a shortcut, opening the Model Inspector and showing the popover for the Bond Cylinder radius controls.
Atomic coordinates and bond distances are now displayed to greater precision in the Selection Inspector.
The maximum radius of "thin" bond cylinders has been increased from 60% to 75% of the regular cylinder radius.
Improved Show Molecular Cell algorithm. This now works for certain "edge case" structures (such as benzene) and provides a better display, focusing on molecules which are closest to the centre of the unit cell.
Major speed improvements for the Repair Molecular Fragments command - which is itself used in a number of other commands.
The "Auto Centre" menu command has been renamed as "Centre on Atoms" (to help distinguish it from the new "Centre on Bounding Box" command).
Constrained thermal ellipsoids are now loaded from SHELX files.
Exported CIF and CMTX files now enforce unique site labels.
Control-clicking in the Graphics pane now correctly shows a contextual menu.
Moving the Arrow tool over an atom vector now correctly highlights the vector magnitude and orientation.
Fixed an issue with massive thermal ellipsoids being shown for sites without any thermal ellipsoid data.
The Distance Explorer no longer shows a Save File prompt when attempting to close its window.
The Centre on Bounding Box command now takes the unit cell frame into account.

New in CrystalMaker 10.3.2 (Aug 8, 2018)

New in CrystalMaker 10.3.1 (Jul 30, 2018)

New in CrystalMaker 10.3.0 (Jul 4, 2018)

Cavity Finder. A new Calculate > Cavities command lets you detect large voids within an arbitrary structure - with the option of visualizing their positions and sizes directly on the screen.
A sheet window lets you specify the minimum void size (hint: the default size of 2 Å works well for most structures); the program then analyses the structure, locating empty regions large enough to position an atom of the required size - and proceeds to calculate the maximum atomic radius that can fit into the structure at these positions. Results are printed in the window log.
If you choose the visualization option, then new, dummy sites are created at the void locations. These are displayed as translucent spheres, whose radii match the sizes of the surrounding voids.
Please note that this algorithm uses any existing radii in the structure; the program does not apply Van der Waals radii (although you could manually reset your radii to these values, if required).
Faster Surfaces. A new algorithm makes surface display considerably faster than before - particularly for massive structures. Because of the new (voxel-based) algorithm, some of the old surface options (e.g., colour-by-atom and mesh display) are no longer available.
Smoother Volumetric Data. Sparse volumetric datasets now use bicubic interpolation to reduce noise and improve clarity. Varying degrees of "oversampling" are used, depending on the number of input data points.
When adjusting iso-surfaces or iso-volume thresholds using the Range popover, you now have the option of temporarily turning off the oversampling and using a "Fast Redraw" mode; this makes it eaiser to make finer-scale adjustments. Normal, high-quality drawing resumes at idle time.
Surface Map. A new "Surface Map" option is available, letting you visualize Space-Filling, Van der Waals, or Solvent-Excluded surfaces. Unlike the regular surface overlay, this is not a "real time" surface, but a "one off" calculation, allowing more control and greater flexibility.
Whereas the surface overlay applies to all visible atoms - and is updated as atomic visibility changes - a "Surface Map" is created once, and will persist even as the number of atoms changes. This allows you to control which atoms have a surface around them. You can also control the quality (number of "voxels") and detail in your surface.
Surface Maps can be created either using the Calculate > Volumetric Data > Surface Map command, or by using the Add Volumetric Data submenu on the Volumetric Data actions menu.
Whilst Surface Maps are designed for periodic, crystal structures, you can opt to make your surface map aperiodic, by turning off the Periodic checkbox in the Surface Map sheet.
Distance Map. A new "Distance Map" option makes it easier to visualize cavities and channels in complex crystal structures. For each unfilled point in space, the distance to the surface of the closest atom is saved. You can then customize the range of distances to be shown, e.g., to visualize all areas that an ion of a particular size can access.
Distance Maps can be created either using the Calculate > Volumetric Data submenu, or by using the Add Volumetric Data submenu on the Volumetric Data actions menu.
Powerful New Vibrations Explorer. The Vibrations Explorer now includes significantly-enhanced functionality, accessed via a dedicated Inspector pane (rather than occasional popover controls). Users can immediately adjust the animation parameters and opt to display the intensities of IR modes directly in the Modes list (shortcut: click the Modes list header to toggle between single- or double-column display - the latter with IR intensities shown).
The IR spectrum can now be shown as a function of transmittance as well as absorbance, and the x-axis can be displayed in ascending or descending order (the latter option may be more familiar to chemists). You can now choose a peak-shape function, customize the peak width, add a shadow, change the line width or its colour.
Ring Calculations. A new Calculate > Rings Through Atom command prints detailed information for rings, up to a default limit.
XSF File Import. CrystalMaker can now import structure files generated by the old X-Windows "XCrySDen" program. CrystalMaker can read molecule, crystal and animated (AXSF) files. In the latter case, a sequence of structures is read from the file and added to the Structures List, ready for instance animation via CrystalMaker's Play command.
Rotate Quick Links. A new Rotate submenu has been added to the Transform menu. This includes commands to rotate Left, Right, Up and Down as well as Clockwise and Anti-Clockwise. Keyboard shortcuts are available, allowing for quick control over the orientation. The rotation steps are the same as in the Rotate popover (default values are 90°).
Open Structure in New Window. You can now select a structure and create a copy in a new window, using the File > New Window with Structure command, or via the Structure List's New Window with Selection contextual menu command.
Improved Ellipsoid Workflow. We have streamlined the way in which the "plot ellipsoid as sphere" option works. Previously in version X, one would click the Plot Ball-and-Stick Sphere button in the Ellipsoid style popover, and CrystalMaker would display the ellipsoid in the specified site's atom style. This worked well for some users, but changing the atom style required a round trip to the Ball-and-Stick model type, which other users found confusing.
In this latest version, all thermal ellipsoid styles are set from the same popover, and the "plot as sphere" option is now a checkbox.
Improved Memory Performance. Closing a window or removing a structure from an existing window now allows the operating system to reclaim the memory correctly.
Miscellaneous Changes. This version includes better performance and miscellaneous bug fixes:
New Reapply Bond Specifications command, added to the Bond Inspector's Actions and contextual menus. This lets you regenerate bonding for all specifications in the current structure.
Easier volumetric dataset creation: double-clicking on an empty row in the Volumetric Data table now displays a popup menu letting you choose what type of dataset to create.
Double-clicking on the minimum or maximum fields in the Bonds Inspector now edits their values.
Added new shortcuts to the Crystal and Molecule editors: double-clicking on an empty row now creates a new row (i.e., has the same effect as clicking the "+" button).
Faster graphics: OpenGL 4.1 performance is now correctly enabled (where permitted) at startup, resulting in faster display. However, for maximum compatibility, OpenGL 3.2 is now the preferred default.
Easier editing of structure list titles: the title of a selected structure can be edited by pressing the Enter key.
Concave polyhedra now have their concave "inner" faces drawn, unless "curvature shading" is enabled. This brings the Mac version into line with the Windows version.
Translucent atom, bond and polyhedral previews are now displayed correctly when using OpenGL 3.2 graphics.
The mouse pointer is now correctly reset to the arrow pointer when inside a popover.
The Rotate popover can now be moved when it is over the Graphics pane.
Faster display of polyhedra with thick edges; a (rare) problem with edges becoming extended outside the structure has also been resolved.
Improved ring selection algorithm.
Compact volumetric datasets. Porosity and surface datasets are now saved in a more efficient manner, resulting in considerable reduced file sizes (60-70% smaller).
Faster rotation for massive crystal structures.
The Add Molecular Centroids command now uses zero occupancy for its new, dummy sites - thereby leaving the structural formula unchanged.
Atom labels now work correctly for "Stick", "Wireframe" and "Thermal Ellipsoid" model types.
Improved SHELX import. Site labels saved in the SHELX files are now respected; thermal ellipsoids loaded from the file can now be displayed on screen.
Fixed occasional glitches with multi-structure animations. Atoms without bonds, or off-centred structures could appear. These were related to a performance optimization in the previous version of the software and have now been resolved.
Displaying "noisy" volumetric data should no longer cause a crash.
The Radii submenu of the Atoms Inspector Actions menu is now correctly populated at program startup.
Volumetric data selection now only applies for visible datasets.
Fixed a potential bug with the lattice planes Move to Intercepts command.
Orientation matrices ("OMAT" cards) are now correctly read from CrystalMaker (CMTX) text files.
Pressing the Reset Matrix button in the Cell Transformation sheet now clears any previously displayed error messages.
Fixed a potential bug with the Add/Delete Bonds tool: it had been possible to self-bond an atom, which could cause problems during subsequent operations!
Improved CIF import: importing thermal ellipsoids saved in the (very rare!) Bij format now works correctly.
Improved removal of duplicate atoms for hexagonal or trigonal structure.
Exporting ultra-high-resolution graphics (dimensions greater than about 16,000 pixels) now works correctly.

New in CrystalMaker 10.2.2 (Apr 16, 2018)

Faster Rotation & Scaling. This version offers a significant performance improvement for rotation and scaling operations. In our tests, for complex structures, rendering was 66% faster than before, thanks to optimizations in the way graphics objects are copied to the video card.
D-Spacing Calculator. We have a added a new calculator palette which displays the d-spacing for a specified lattice plane (hkl indices) for the frontmost document window - and with the option to print the result in the window log. To access the calculator, choose: Calculate > D-Spacing Calculator.
Isolate Fragment. A new "Isolate" command has been added to the Graphics Pane contextual menu (and to the main Transform > Selection sub-menu).
Improved Porosity-Map Generation. Earlier versions of the program used a single, default "voxel" size for all structures. Whilst this was designed to work well for typical inorganic structures, extended structures - such as Molecular-Organic Frameworks (MOFs) - have such massive unit cells that using the default value would require excessive amounts of (precious) system RAM - over 50 GB for some structures. This version now computes a sensible voxel size, based on the current plot dimensions (and the same algorithm has been extended to the Electron Density Map). Users can still override this value, using the sheet controls provided.
Expanded Structures Library. CrystalMaker now includes all known crystal structures for the elements (at ambient conditions), plus a number of additional phases formed at other temperatures and pressures. Many other structures have also been added - including a new "Pigments" thematic library.
Miscellaneous Changes. This version includes improvements to nearest-neighbour and ring selection, CIF import - plus a number of bug fixes:
Improved nearest-neighbour selection: the program now skips any hidden atoms (i.e., this behaves akin to the "Fragment" rather than the "Molecule" commands).
Print to Log buttons in the Angle- and D-Spacing Calculators now display the window log if it isn't current visible.
CIF files with inconsistent site labelling between multiple "loop" statements are now handled more gracefully.
The Duplicate Selection command now accepts negative offsets.
In the rare event that a user enters a blank minimum or maximum bond distance in the Bonds Inspector, CrystalMaker now intervenes to inject a sensible value, thereby avoiding a potential crash.
More refinements to the Ring Selection algorithm mean that rings with side chains attached can now be reliably selected.
When moving one or more atoms in a crystal, all coordinates are updated in real time, meaning that data export uses fully up-to-date data.
Fixed a (very-rare) issue with the coordinate system becoming inverted if the scale was reduced to zero. This could happen with a very-rapid multi-touch "pinch" gesture on a trackpad.
Fixed a bug with the Merge Atoms command which could cause atoms in neighbouring unit cells to be made visible.

New in CrystalMaker 10.2.1 (Mar 8, 2018)

New in CrystalMaker 10.2.0 (Feb 23, 2018)

Pie-Chart and Fuzzy Spheres. Four new sphere styles have been added to the program, comprising 2D and 3D variants of "Pie Chart" spheres and "Fuzzy" spheres.
Pie-Chart spheres provide a visual indication of mixed (or missing) site occupancy. The colours of the various elements are used to colour different sectors of the sphere; any missing components are indicated by a translucent sector. Note that element colours are chosen from the active element table; colours may differ from system to system.
Fuzzy spheres vary in transparency from the centre to the edge, creating a better illusion of a filled atom, whose thickness varies from centre to edge.
Many formerly-separate files have been consolidated into multi-structure documents, e.g., phase transitions in quartz, cristobalite and leucite; structural views (cages, chains), etc. For this reason, the Library Browser now displays both the total number of documents and the total number of structures (if different).
Haptic Feedback. You can now feel the structure you are measuring! If your trackpad has haptic feedback enabled (System Preferences > Trackpad > Force Click and haptic feedback) then the screen tools provide feedback as you move around your structure. For example, you will feel a subtle click as the Arrow tool passes over an atom, or a bond angle is displayed.
Live Bond Angle and Distance Rollovers. The Bond Angle tool now provides a live feedback of bond angles as you move the mouse around your structure - no clicking is required! Similarly, the bond distance tool lets you measure distances without clicking.
Powerful Polyhedral Face Generation. You can now customize how you would like your polyhedral faces to appear by changing the out-of-plane tolerance for vertex atoms. This lets you display larger faces with more vertices.
A summary of the number of faces with different numbers of vertices is now displayed in the Selection Inspector - and can be printed to the window log. CrystalMaker uses the standard convention [AxByCz] to indicate the presence of x faces with "A" vertices each, y faces with "B" vertices and z faces with "C" vertices.
Variable-Translucency Atom Spheres. You can now specify the amount of translucency to be used for any Atom spheres with the translucent style. Use the slider control in the General group of the Model Inspector.
Enhanced VASP File Import. CrystalMaker X can now import dual datasets from CHGCAR and other VASP files. VASP files without file extensions can be dragged-and-dropped into the Volumetric Data list - as long as these files have recognised filenames: CHG, CHGCAR or ELFCAR.
Expanded User's Guide and Tutorials. The CrystalMaker User's Guide is now 360 pages in length and has had its layout and content improved. Two new chapters - covering Labelling & Annotation and Rendering make it easier to find key concepts. New content has been added to illustrate some of the new features introduced in version 10.2, as well as to improve the general coverage.
Powerful New Volumetric Data Display:
Major improvements have been made to all aspects of volumetric data display and manipulation, including true iso-surfaces, iso-lines, new colouring options, smoother display, inline list controls, histogram previews, a real-time range slider with colourisation, mode-, median- and mid-range display presets and the ability to define range thresholds in raw units.
CrystalMaker now supports the display of true iso-surfaces (in addition to the existing iso-volumes). You can use the new range controls to specify equal minimum and maximum thresholds, or use the new "Median" and "Mode" presets and then drag the range slider to watch the iso-surface vary with value.
The Volumetric Datasets list includes an Info button which displays a summary of the dataset in a popover. Information includes dimensions, voxel size and volume, minimum and maximum values, the mean, median and mode.
Another inline list control is a Range button. This provides a summary of the current range limits (expressed as fractions of the overall data range). When clicked, a new Range popover appears. This previews the data range and its values, in the form of a histogram, with a real-time, coloured, range slider. A new "Remap Colour Range" checkbox lets you squeeze the current colour gradient into the min/max interval, or have it stretched between the absolute data range. (The coloured range slider makes this feature very intuitive.)
Data thresholds can now be specified using raw (input) data values, in addition to relative (percentage) values.
Data thresholds can be interactively scanned by locking the minimum-to-maximum interval (padlock icon in the Range popover) and dragging the range slider or using the min/max stepper controls.
You can now browse between different volumetric datasets in the same window by option-clicking their visibility checkboxes. This will automatically make the clicked dataset visible and hide any remaining datasets. (Of course, you can still have multiple datasets visible simultaneously, if you wish.)
Three separate colours can be used for iso-volumes: the "inside" and "outside" colours, as well as the truncation colour (e.g., where the data are cut by the unit cell or selection range). Note that, for iso-surfaces, the truncation colour is never shown (the surface is infinitely thin).
Iso-surfaces and iso-volumes now appear much smoother with less spurious "noise".
Translucent lattice plane sections are now possible: letting you see through lattice plane slices and give a greater sense of depth.
Volumetric data visualized as lattice plane slices can also be seen as "isolines" when a single threshold value is specified.
Streamlined Inspector:The Inspector has a clean new look, with a strong tabbed design, more compact control groups, and the addition of a new Volume Inspector.
Navigation between the various inspectors now uses tabs, rather than highlighted icons. This should prove clearer for many users - and strengthens the correspondence between an inspector's controls and its tab.
The Atoms, Bonds, Lattice Planes and Volumetric Data lists now have Actions buttons with drop-down menus. These provide immediate access to key functions (which were previously buried within contextual menus).
A new shortcut has been provided for adding a new Bond Specification or a new Lattice Plane. Simply double click on a blank row in the respective list to add a new entry.
A new "Volume Inspector" has been added for display of volumetric data and lattice planes (whose lists have been moved from the Model Inspector). This helps to declutter the Model Inspector, whilst providing a more focused interface for the Lattice Planes and Volumetric Data lists. Including both lists in the same inspector makes it easier to manage volumetric data visualized as lattice plane sections.
The Model and Rendering inspectors are now more compact, using popovers to display non-critical controls. By default, more of the control groups are shown opened for new structures.
The Unit Cell group in the Model Inspector is now hidden if the current structure is not a crystal.
Panel-wide contextual menus are available for both Model and Rendering inspectors. These allow you to quickly save or reset multiple settings, as well as expand or contract all control groups. To display the panel-wide contextual menu either: right-click below the bottom of the list, or right-click on the Inspector icon.
Library Formula Search with Scope Bar:
When performing a search in the Library Browser, a new Scope Bar appears, making it easier for you to define your search criteria. By default, the search location is the (new) Reference Library (which replaces the former "All Structures" folder) - since this is designed as the central repository for reference structures.
Search Location buttons let you reset the search location to your currently-navigated folder, your Favourites, or All folders.
You can now opt to search for just crystal structures, molecules, or both. Note that if a document contains both crystals and molecules, it will show up in all searches.
CrystalMaker now lets you choose what kind of content to be searched.
The "Exact Formula Match" is a new option. For the case of crystals, element proportions are matched (e.g., "Si2O4" will be treated as "SiO2"). You no longer have to type spaces between element symbols - but if you do omit spaces, you will need to use the correct capitalization e.g., "Al2O3", not "al2o3".
Expanded, Reorganised Structures Library:
This version includes a large increase in the number - and quality - of crystal structures. The organisation of the library has also been changed, so that it is easier to navigate and search. Highlights include:-
Reference library with 400+ crystal structures of minerals, ~300 other (non-mineral) inorganics and hybrid materials and ~300 organics (crystals and molecules)
New Crystal Structures of the Elements Teaching Library
Expanded "Structural Architecture" library (Teaching Library) with detailed animations of the crystal structures for: calcite, feldspar, quartz, spinel, YBCO supercondutor, zeolite ZK5.
Miscellaneous Changes:
This version includes a plethora of additional, "under the hood" changes and enhancements.
Most of the Quick Tour videos (Help > Quick Tour) have been updated for this release.
New menu items to show or hide atom labels have been added to the Model menu.
3ED volumetric data files can now be imported.
Volumetric Dataset Resampling: datasets with different numbers of points can now be combined via addition or subtraction. CrystalMaker upsamples datasets to ensure they can be merged.
Screen tools now work in stereo-pair mode. You can also make measurements or selections on either side of the screen.
Hidden lattice planes are now shown with disabled controls in the lattice planes list.
Thickness of lattice plane edges (e.g., where a plane is truncated by the unit cell range) can now be set in the General group of the Model Inspector.
Improved Rotation Movie export: now allows choice of rotation axis and will honour a custom axis set in the Spin control.
Improved Distance tool display, makes it easier to measure smaller distances.
VASP files containing element symbols on line 6 can now be successfully imported.
COLLADA 3D files now use higher-quality thermal ellipsoids.
(Non-Standard) Guassian CUBE files which do not contain line breaks after each group of xy data can now be loaded. In addition, structures with non-orthogonal axes now have their cell vectors correctly calculated.
Fixed an intermittent bug with parallel sets of lattice planes.
Fixed a problem trying to move multiply-selected lattice planes to their intercepts.
Fixed a problem with applying settings by clicking - rather than tabbing - in control fields. This affected various sheets, including the View Direction, Add Centroid, Scale, and a number of other controls.
Fixed a problem with the Cluster popover, which made it difficult to change the centre via the combo box.
Automatic window restoration (e.g., re-loading a text or legacy document following a crash) now works correctly, with files loaded instead of empty windows.

New in CrystalMaker 10.1.1 (Dec 8, 2017)

New Atom Labelling Options. We have added four new labelling options for crystals, including x, y or z fractional coordinate displays, plus a fractional height option. The fractional height is the height of atoms relative to the unit cell repeat distance normal to the screen. The heights will actually be expressed relative to the closest lattice vector (with indices in the range -1 to +1) to the screen vector. For clarity, CrystalMaker finds the closest lattice vector in one of the sets , and , and uses this to compute the fractional height. This method avoids massive changes in the fractional height as the unit cell is tilted slightly, e.g., if the view direction changes from [001] to [1 1 999]! For example, if the crystal is viewed approximately down the [001] direction, heights will be fractions of the 'c' parameter, whereas if the crystal is viewed approximately down [110] then heights will be fractions of the vector a + b. This option works best when the structure is being shown in projection down a major symmetry direction. Note that, for extra clarity, fraction characters are used in preference to decimals, wherever possible.
Streamlined Reflectance Group in the Rendering Inspector. The individual slider controls and presets have been moved into popover controls for each model element (spheres, bonds, polyhedra, etc.) and are accessed via named buttons. This helps declutter the interface and reduces the amount of vertical space required. The default layout now has the first three Rendering panes open.
Streamlined Lattice Planes Group in the Model Inspector. The lattice plane position controls (slider and preset buttons) have been moved to popovers, which are accessed via new Move buttons in the Lattice Planes list. This change is part of our longer-term plan to move both the Lattice Planes group and the Volumetric Datasets group to separate inspectors, thereby reducing the size of the Model Inspector and making it possible to display open groups for easier access.
Rationalised Menus. More commands have been added to the main menu bar, thereby making it easier to access commands which were previously buried in contextual menus. For example, a new View Direction submenu in the Transform menu provides access to the View Lattice Plane Horizontally command (from the Model Inspector); other commands added include the Slice Crystal, Make Slab and Insert Space commands. The Transform > Molecular Crystal submenu has been eliminated; its commands have been moved to the Atom Range submenu or the Model menu.
Deluxe User's Guide. The CrystalMaker User's Guide now has a new Gallery chapter with illustrated structures - many of them newly commissioned for this version - and descriptions of how they were generated. We have also expanded other sections, including a topic on disorder, plus more detail about the multi-structure capabilities of the software.
Expanded Structures Library. New phases include VO2 and phases in the Co - Pt system. A new "Building YBCO" teaching document has been added to the "Structural Architecture" section, and the various phases of ice have been updated for this version.
Miscellaneous Changes. This version includes numerous performance and interface enhancements plus bug fixes:
Added tool tips to the document window's Rotate popover.
Improved Cluster popover: values can now be entered without distance units; replotting only occurs if values are changed.
Any surface display is now hidden in the Vibrations Explorer - as keeping the surface visible would require multiple recalculations (for each frame of the sequence), which would slow down the animation.
Added syntax checking when editing element symbols in the Atoms Inspector.
The Depth Fading group in the Rendering Inspector has been made shorter by reducing the height of the depth graph.
Added a contextual menu to the Lattice Planes list.
Moved the Convert Labels to Textboxes command from the Transform > Selection submenu to the Edit menu.
Lattice plane intercepts are now recalculated when the plot range changes.
Fixed miscellaneous graphics glitches - chiefly involving Intel Integrated Graphics (as supplied on MacBook, MacBook Air and 13" MacBook Pro computers). We have been forced to workaround what appear to be bugs in the current drivers. Symptoms included missing previews, random atom label display and missing bond previews. Note that we now force the use of "compatibility mode" for all computers with integrated graphics; this should ensure more-reliable operation.
Exporting an STL file no longer adds hidden volumetric datasets.
Fixed a rounding error when changing the plot range using the little arrow controls - which could cause some atoms to remain hidden, even though the displayed range appeared to suggest that they should be visible.
Origin offsets in CUBE files are now respected.
Secondary bonds are now correctly calculated for atoms with no primary bonds.

New in CrystalMaker 10.1 (Nov 15, 2017)

Full User's Guide. The CrystalMaker X User's Guide is now complete! This edition contains 310 pages with a preface, 11 chapters, 4 appendices and a glossary. It is the definitive guide to using the program and is fully illustrated throughout.
The CrystalMaker Tutorials document has also been extensively revised for this version, with improved layout, reorganised sections and a more-focused workflow. The two tutorials provide a quick and easy introduction to using the software. Users upgrading from an version 9 or earlier are strongly encouraged to invest a few minutes of their time in completing at least Tutorial 1: The Basics, as this will help explain the basic interface design and hidden features.
Some commands have been renamed to make them easier to understand, e.g., File > Take Snapshot becomes Edit > Duplicate Structure.
Output Graphics Resolution. A new Output Resolution setting is now available in the Graphics pane of the Preferences panel. This lets you specify the resolution to be used when copying a graphic to the clipboard, exporting it to disc, or printing. The resolution is now also directly applied to the output file (although not all graphics programs will respect this setting).
Example 1: if your screen image were 10 inches wide at a screen resolution of 72 dpi, then an output resolution of 144 dpi would result in an output image 10 inches wide with a resolution of 144 dpi.
Note that, when exporting an image to a graphics file, you can make the image larger - i.e., increase the number of pixels - by applying a magnification; this does not change the actual resolution of the output image.
Example 2: exporting your 10-inch screen image to a 144 dpi graphics file using a magnification of 2, would result in an output image 20 inches wide with a resolution of 144 dpi.
Improved Label Positioning: Improved label metrics allow more precise (and consistent) positionning of atom and bond labels. Bond labels are now centred over the visible portion of the bond cylinder, rather than at the midpoint between the two atom centres; this gives better results when the two atoms are of differing sizes.
Convert Labels to Textboxes. A new command to convert any selected atom labels to new annotation objects has been added to the Transform > Selection submenu. This command replaces the existing atom label with a new textbox - which can be repositioned with the Arrow tool. (Note that, as with all annotation objects, the textboxes exist in an overlay, and do not rotate when the structure is rotated; these are designed for final-stage preparation of diagrams or journal figures.)
Self-Rotating Animations. A new Auto Rotate checkbox has been added to the Play popover. This lets you start an animation with auto-rotation ("spin") enabled.
Both animations and auto-rotation now also reset the structure(s) to the original orientation at the end of their activity.
Improved Toolbar Delay Buttons. Refined the behaviour of toolbar buttons with combined actions and popovers - e.g., Spin and Play. Previously, clicking-and-holding such buttons would eventually display the appropriate popover - but would also start the action. Now, a single click triggers the button action whereas a prolonged click-and-hold only displays the popover. This makes it easier to customize actions without actually executing them.
Miscellaneous Changes. This version includes numerous performance and interface enhancements plus bug fixes:
Added a keyboard shortcut, cmd-G, for the File > Export Graphics > 2D Graphics command.
Added 15 unconventional monoclinic F space groups.
Improved Duplicate Structure command. The new structure now appears selected (visible) and directly beneath the source structure in the Structures List.
Added a new File > Duplicate command, which opens a new document window with a copy of the former document (but does not save the file to disc). Note that this is subtly different form the File > Save As command, which re-saves the current document to a new location on disc.
Library files can now be reverted using the File > Revert to Saved command. This allows you to return the displayed structure to its original, saved state. Note that you cannot overwrite library files, but you can save a copy using the File > Save As command (hold down the option key to enable this) or the new File > Duplicate command.
Improved the Vibrations Explorer so that when switching between different vibrational modes, the current orientation and scale is now retained.
Online Help now uses larger text and works better on Windows high-DPI displays such as the Microsoft Surface Pro.
The graphics window can no longer be resized whilst the Export Graphics sheet is open. This is to prevent confusion when specifying the output size/magnification - which is based on the current window.
Added Help commands to the Rendering-, Model- and Selection Inspectors' contextual menus. These links bring up the appropriate help pages, referring to the specific Inspector being displayed.
Textboxes can now be edited even if the Selection Inspector is hidden.
Improved layout in the Bond & Sphere options group of the Model Inspector.
Improved Rotator popover design, featuring a circular background image. The popup angle menus - as used in the Vibration-, Packing- and Symmetry Explorer windows - now functions correctly.
Fixed an issue which could cause the display to freeze if multiple structures with unit cells were left auto-rotating and/or animating for a prolonged time period.
Fixed an occasional issue with the display flashing (structure being hidden and then reappearing) after a fast animation.
Addressed an issue with certain dual-origin orthorhombic space groups which could cause the origin setting to be reset to 1 when the structure is edited.
Fixed a glitch which could cause row selection in the Selection Inspector to be hidden.
Fixed an issue (introduced in the previous version) with automatic bond generation not correctly refreshing bonds.
A graphics glitch on "High Sierra", which could cause all atoms to appear at the centre of the screen, has now been resolved.
Addressed an issue with the Distance Explorer which could cause a crash when the Remove Duplicate Distances checkbox was set.
Rationalised Menus. Many menus which were only available via contextual or the Selection Inspector's Actions menus, are now also available on the main menu bar. Examples include:
Edit menu: Merge Structures (which is similar to the more-primitive Place Molecule command in earlier versions of the program)
Transform menu: Renamed the Axial Range Limits command to Set Range (as used in all previous versions of the program). Added Hide Selection, Isolate Selection, Isolate Selected Molecule commands to the Atom Range submenu. (These commands were previously only available via the Graphics Pane's contextual menu.)
Calculate menu: Added new Atom Info, Bonding Info and Angle Info commands. Moved the List Atoms and related commands to a new Structure Report submenu.
New Range Commands. Two new commands have been added to the Transform > Atom Range submenu, to make it easier to quickly work with a selection, and to tidy up massive structures:
The Trim to Selection command will reset the current plot range to a box that neatly spans the range of selected atoms. This is useful for tidying up the display, particularly if one is working with a massive structure.
Note that whilst one can easily isolate a group of atoms, by effectively hiding the rest of the plot range, this still leaves (potentially) a large number of atoms in range. Those in-range atoms could slow down the program and increase file size.
The Hide Minimally-Bonded Atoms command hides all atoms with fewer than two bonds (e.g., H and any cavity or channel ions). This may be helpful when working with massive, complex frameworks such as zeolites or MOFs.
Structural Architecture Library. This new library is part of the Reference Library > Teaching Collection in the Library Browser. It includes animations illustrating three common minerals (which are important prototype structures for synthetic analogues):
Building Feldspar (NEW!)
Building Quartz
Building Spinel

New in CrystalMaker 10.0.8 (Oct 19, 2017)

These commands are presented on the Edit > Select submenu, the Graphics Pane's contextual menu, and in the Selection Inspector's Actions menus.
Turbo-Charged Bonds Inspector. The Bonds Inspector has been redesigned to make its operation more intuitive, informative and considerably faster.
The "+" button to add new bond specifications is always visible - except when the list fills the vertical space available (one can then add a new bond using the contextual menu). By default, all new bond specifications are blank; this is to avoid lengthy delays when working with massive (100,000+ atom) structures, where generating an arbitrary - and probably unwanted - set of bonds is undesirable.
Adding new bonds to massive structures consisting of several hundreds of thousands of atoms is at least two orders of magnitude faster, thanks to the use of our "Turbo Bonds" algorithm to provide rapid coordination number summaries.
When working with large structures, adding a new bond causes a status sheet to appear during the course of the operation, thereby making it clear that the program is indeed working and hasn't frozen up.
Improved Distances Explorer. Loading distances for massive structures is now 2-3 times faster thanks to improved algorithms and greater use of multi-processing. For very large structures, a default (and potentially time-consuming) distance search is suppressed, leaving you to choose which distance(s) to display. For smaller structures (< 10,000 atoms) a default search is retained.
The Distances Explorer also now performs its searches in the background, allowing a progress bar to be displayed.
Faster Atoms Inspector. When working with a massive structure, changing atom colours, element type or polyhedral styles could cause the program to become unresponsive. A new cacheing algorithm now lets the operation proceed in a few seconds, instead of many minutes.
Expanded Documentation. A new, 26-page chapter, Chapter 6: Models has been added to the User's Guide (Help > CrystalMaker User's Guide). This covers the different model types available, including how to change the styles of different model elements via the Model Inspector, as well as rendering the model: background shading, depth fading, reflectance, etc. - which are controlled in the Rendering Inspector.
Online Help (Help > CrystalMaker Help) has also been expanded and comprehensively re-indexed. A new hierarchical section on Selection has been added, including details of the new Select Fragment and other commands.
VMWare Compatibility. This version of CrystalMaker X now runs in virtualisation environments such as VMWare, where the Apple Software Renderer is used in place of hardware acceleration.
Miscellaneous Changes. This version includes numerous performance and interface enhancements plus bug fixes:
This version improves compatibility with Intel Integrated Graphics chipsets with limited 3D texture capabilities and/or video RAM. This should prevent graphics corruption (grainy textures, missing or clipped atoms, etc.) and/or crashes. We should emphasize that such issues were only experienced on some lower-specification Macs (generally laptops) which lacked dedicated graphics cards.
The (optional) toolbar scaling buttons are now continuous. (These buttons can be added to the toolbar by right-clicking and choosing the Customize Toolbar command.)
Note that the action is not quite as smooth as we would like, as for this type of toolbar control the "repeat action" operates at a system level - and is determined by the "Key Repeat" rate, as shown in the Keyboard pane of the System Preferences Panel.
Added a new Spin All command, which starts all documents auto-rotating. To use this command, hold down the shift key and choose Transform > Spin (or click the Toolbar's Spin button).
The Set View Direction command now applies to all visible structures, rather than just the primary selection. As a result, oriented interfaces and other multi-structure views now behave consistently.
Live Rotation between CrystalMaker X and SingleCrystal 3 is now much smoother than before.
The Show in Atoms Inspector command on the Graphics Pane's contextual menu now works correctly.
Toggling atom visibility now longer changes bond radii. Bond radii are now based on the smallest atom in the structure, regardless of the atom's visibility.
The Bonds Inspector now allows multiple specifications to have their Label checkbox toggled. Simply select multiple rows, then click the Label checkbox in one of the selected rows.
Changing Primary/Secondary status in the Bonds Inspector now results in coordination polyhedra being regenerated.
Changes to the way in which the Define Cluster popover's combo box is initialized mean that loading any document is now considerably faster. Massive structures, in particular, provide much snappier display, because of greatly-reduced system overhead.
Choosing File > Save and then cancelling no longer results in the command becoming greyed out.
A rare bug with the Calculate > Plane Through Points command has now been fixed. In certain cases, the displayed plane was offset very slightly from the centre of selection (even though the plane's calculated centroid was correctly indicated).
Structures List thumbnails can again be dragged-and-dropped from one document to another. (This action stopped working in version 10.0.7, apparently due to Apple compiler changes in Xcode 9.)
Improved algorithm for displaying multiple unit cell frames.
The Show Legend preference now works correctly.
PDB files with (non-standard?) hexadecimal atom serial numbers are now imported correctly. The hexadecimal numbers are now (correctly) converted to integers.
LAMMPS files containing arbitrary atom column positions can now be read.
Chem3D and CCL files containing DOS line breaks (CR+LF) can now be read correctly.
Fixed a display glitch whereby newly-created thermal ellipsoids (defined using the Edit > Crystal command) were drawn at incorrect sizes.
Line widths in exported graphics are now rendered more consistently.
Structures imported from a text file are now correctly auto-scaled.
Added a workaround for a scaling issue on macOS 10.13 "High Sierra". A spurious rescaling event occurs when a document is loaded, which caused the first structure of a multi-structure document to have its scale reduced compared to the remaining structures.
New Selection Commands. Two new selection commands have been added, making it easier to work with complex crystals and to select coordination environments:
The new Select Fragment command selects all visible atoms that are directly or indirectly bonded to the current selection; unlike the (similar) Select Molecule command, the selection does not propagate via hidden atoms or bonds.
The new Select Nearest Neighbours & Bonds command works like the Select Nearest Neighbours command, but also selects any bonds that are directly connected to any selected atoms. Note this command can be used iteratively, to progressively highlight 1st, 2nd, 3rd … N th nearest neighbours.

New in CrystalMaker 10.0.7 (Oct 4, 2017)

Improved Graphics Compatibility. CrystalMaker for Mac now performs more diagnostic tests on startup to try to detect whether the current video card is capable of providing the requisite level of accelerated graphics. As a result, the software can fall back from its preferred (OpenGL 4.1) graphics mode to a compatibility mode (OpenGL 3.2). Whilst similar tests were indeed made on earlier versions of the software, it transpired that some video cards - and all Intel "Integrated Graphics" chipsets - were misrepresenting their capabilities, fooling the software into assuming that some graphics operations were possible when they were in fact not implemented on the video card. Such devices caused various graphics glitches including missing or incorrectly-drawn bonds and general "weirdness". CrystalMaker displays information about the current graphics capabilities and runtime modes in each document Log pane. The program is also now capable of running with Apple's Software Renderer, allowing it to run in VMWare.
Faster Loading of Massive Structures. A more efficient Legend-generation algorithm is now used, allowing significantly-faster loading of massive structures.
Reduced Memory Requirements. The Library Browser has been optimized to require considerably-less memory. New thumbnails are generated using more compression and stored in a more efficient manner.
Expanded User's Guide. The CrystalMaker User's Guide has been greatly expanded with two new chapters, covering "Building Crystals" and "Building Molecules". These are highly-detailed chapters which have been entirely rewritten for the new software and should provide the definitive reference to using the program.
More-Comprehensive Menus. Many commands which were previously only available via a contextual menu, or in the Selection Inspector's Actions menus, have now been included on the main menu bar. These include commands for extending a selection (e.g., nearest neighbours, ring, molecule etc.) which have been added to the Edit > Select submenu. Menu titles have been clarified and their layout improved, in order to make it easier for users to browse them more logically.
Improved Space Groups Popover. This is now wider and taller, allowing all columns to be browsed without the need for horizontal scrolling.
Greater Tolerance of Poorly-Formatted PDB & Molfiles. PDB files with (erroneous) zero site occupancies can now be loaded and are auto-corrected. PDB files with dummy 1 Å3 unit cells are now loaded as molecules, thereby avoiding a potential freeze caused by over-generation of (physically-unrealistic) bonds. Molfiles with incorrectly-defined bond fields are now auto-detected and loaded.
These changes were made to help users working with badly-generated files produced using certain well-known third-party programs. We do not condone such sloppy formatting, and encourage other software developers to properly implement file formats in future.
Miscellaneous Changes. This version includes minor enhancements and bug fixes:
Thumbnail generation for text files in the Library Browser is now disabled by default - but can be enabled using the Preferences panel.
Added an (optional) Labels button to the toolbar. This button - which can be added by customizing the toolbar - toggles all atom labels on or off.
Added a New Empty Molecule command to the window's Add menu and the File > Add to Window menu.
The Calculate > Distance from Plane command now works in cases where a document contains one or more molecules.
Using the Zapper tool now updates the legend.
When loading structures from a text file, the filename is now used to name the individual structures. (Apart from CIF files, where individual data_ tags are used.)
Improved vector graphics output: line widths are now more consistent.
Editing the unit cell parameters in the Crystal Editor now correctly redraws the structure.
Editing site occupancies in the Crystal Editor now correctly updates individual atoms on screen.
A graphics glitch involving transparency (introduced in version 10.0.6) has now been resolved.
Resolved an issue with synchronizing molecules: orientations are now correctly applied.
Entering non-RGB colours (e.g., CMYK or greyscale) no longer causes a crash.
The Distance Explorer window now opens correctly on Mac OS X 10.10 Yosemite.
Implemented the Show in Atoms Inspector command on the Graphics Pane's contextual menu.
Changing atom visibility no longer changes bond radii; these are calculated on the basis of the smallest atom in the whole structure - not just the visible atoms.

New in CrystalMaker 10.0.6 (Sep 13, 2017)

DEN Volumetric File Import. ".den" data files (as generated by the MEED/PRIMA and derivative programs) can now be opened in CrystalMaker X. The files can also be imported into an existing structure, via the Add popup menu in the Volumetric Datasets group of the Model Inspector.
CrystalMaker X can load multiple volumetric datasets from the same ".den" file (up to a maximum of 5 datasets).
Faster Graphics. When the "Fast Graphics" mode is in operation, rotations and animations are further accelerated, thanks to changes to the number of transparency levels used. This change also affects Retina displays and means that full-screen 5K pixel-doubled animations can now be played at twice the speed of earlier versions.
New Tutorials. The new "Tutorials" link on the Help menu opens a new PDF document with two separate tutorials. A new tutorial has been added here, which provides a very-detailed introduction to the process of building a new crystal structure from scratch, adding bonds and polyhedra, changing styles, using multiple lattice planes to define a slab, and exporting high-resolution graphics.
Drag-and-Drop Loading of Images. Background images can now be dragged-and-dropped into the Graphics pane. As a result of this change, we have removed the "image well" from the Background group of the Rendering inspector.
Miscellaneous Changes. This version includes minor enhancements and bug fixes:
Improved vector graphics output: this results in slightly-smaller file sizes and faster output. In addition, stylized thermal ellipsoids are correctly rendered to PDF or EPS formats. Please note, however, that vector output will always be vastly slower than pixel graphics: this is an inevitable consequence of the high-quality graphics rendering used by CrystalMaker X. We strongly recommend that you use high-resolution pixel graphics, as this will give vastly-superior quality (including transparent backgrounds) and is much, much faster to generate. Vector graphics should only be used for very-basic "line art" output.
The threshold steppers in the Volumetric Datasets group now provide much finer control.
Fixed an issue with the Distances Explorer (introduced in version 10.0.5) which prevented some distances from being displayed correctly.
Improved the Auto Centre command to use the centre-of-gravity of the structure, rather than a rectangular plot range.
Synchronizing crystals with lattice planes now correctly updates the plane orientation.
Fixed an issue with lattice planes not being saved correctly after a structure has been rotated.
Fixed an issue with unit cell axes appearing and disappearing during the course of a multi-structure animation.
Structures imported from CMTX files can now be displayed in Thermal Ellipsoid mode.
Organic molecules containing terminal halogen atoms can now be correctly relaxed.
Fixed a rare bug with the Crystal Editor and rhombohedral space groups, in which attempting to edit the α angle caused the spae group to revert to its hexagonal setting.
Fixed an intermittent problem with the calculation of coordination numbers, which could prevent certain bonds from being generated.

New in CrystalMaker 10.0.5 (Aug 18, 2017)

Improved Graphics Quality and Compatibility. Users with older Macs will see major improvements in the graphics in this version. There are two key changes:-
Firstly, we have added the ability to switch graphics compatibility between the default option (OpenGL 4.2) and a fallback option (OpenGL 3.2). The fallback option may improve compatibility with older graphics cards - albeit with slightly slower performance. (We have encountered some Mac graphics card which claim to provide advanced OpenGL 4 capability, but fail to deliver, resulting in missing bonds or vectors; in these cases, switching to the OpenGL 3.2 graphics should fix any display issues.)
Secondly, users with older, non-Retina, displays, will see smoother graphics. CrystalMaker also offers the option of a "Fast Graphics" mode, in which standard-resolution graphics are used during rotation and scaling, with the structure redrawn at high resolution (and smoothing) when idle.
These two new graphics options can be controlled via the new Graphics pane in the Preferences panel.
GRD Volumetric Support. GRD volumetric data files can now be opened in the program - or added to an existing structure's Volumetric Datasets list. These files can also be exported.
GRD files are very-similar to CrystalMaker's own generic "Voxel" format - but they also include unit cell dimensions, meaning that the files can be opened on their own (in which case, a dummy crystal structure is generated).
Drag-and-drop Loading of Volumetric Data. The Volumetric Datasets list in the Model Inspector now accepts drag-and-drop. Providing you use the standard file extensions (e.g., ".grd", ".vox", ".castep", etc.), you should be able to drag-and-drop volumetric data directly into the list, for instant display.
Miscellaneous Changes. This version includes minor enhancements and bug fixes.
This version uses a more-efficient algorithm to save crystal structures in a document, which reduces file sizes quite considerably. (This change has no effect on molecular structures.)
The formula string in the Info Inspector is now correctly formatted for molecules. (The earlier version simplified the formula, giving relative, rather than absolute element proportions.)
Fixed a unit cell display issue when the unit cell range is very small.
Fixed a problem with legacy graphics (OpenGL 3.2) which prevented vectors from being drawn correctly.
Added an additional "undo" step so that a multi-structure synchronization operation can now be undone
Hiding atoms now updates the Info Inspector.

New in CrystalMaker 10.0.4 (Aug 9, 2017)

Merge Structures. Multiple structures can now be merged into a single structure. This works for any combination of crystals or molecules. The primary selection is treated as the host structure and any visible atoms from the other structures are copied into the host structure. If the primary selection is a crystal, you will be prompted to discard the symmetry.
This command is similar to the "Place Molecule" command found in earlier versions of CrystalMaker, but is better, because it allows multi-structure merging (including molecules merged into crystals) and allows experimentation - via separate structures in the same window - prior to merging.
Major Performance Improvements. Automatic bond generation is now significantly faster - up to 12x faster for massive structures with low-symmetry (e.g., DL_POLY files).
Faster Synchronization. Synchronizing massive structures is now significantly faster, thanks to smarter search algorithms. For example, the time taken to synchronize 500 structures with 3600 atoms in each structure (1.8 million atoms total) was reduced from 123 s to just 23 s (over 5x faster) in our tests.
Improved Video. Video output at high frame rates is now of much higher quality than before. A progress bar is shown for the video recording, with a cancel button. When exporting an animation, the current animation settings (which can be edited by clicking and holding down the toolbar's Play button) are now used as the movie settings.
Revised Atom Selection Actions Menu. The Atom Selection group in the Selection Inspector has a revised Actions menu (the cog icon on the top right-hand side of the group). This includes new commands to print information in the window log. For example, atom information will include fractional and orthogonal coordinates, the thermal ellipsoid tensor and its principal axes, plus the volume of any coordination polyhedron around the selected atom.
Miscellaneous Changes. This version includes minor enhancements and bug fixes:
The Info Inspector now displays whether the current structure (primary selection) is a crystal or a molecule.
Added a new Clathrates folder to the "Hybrid Materials" section of the Structures Library.
Added Folder Tips to the remaining folders in the Structures Library. (Hovering the mouse over a folder will display a help tag with information about the contents of that folder.)
Graphics are automatically updated when a window is dragged from one screen (e.g., a Retina display) to another screen (e.g., a regular display).
The Auto-Scale and Auto-Centre commands can now be used during the course of an animation: all structures in the animation are updated.
Dragging-and-dropping a text file into an existing document now displays a progress bar during loading.
Updating the probability value for thermal ellipsoids (via the Model Inspector) is now smoother and more reliable. Earlier versions of the program attempted to scale existing ellipsoids; the current version now recalculates the ellipsoids from scratch, which is more reliable and does not require information about previous sizes or scales.
Structural data split between different loops in the same CIF file are now read correctly.
Fixed a display issue with thermal ellipsoids, which resulted in anisotropic ellipsoids appearing slightly distorted.
When using the Symmetry Explorer to customize symmetry, clicking the Apply button now correctly updates the symmetry in the Crystal Editor.
Fixed a minor glitch in the Bonds Inspector coordination previews for molecules: the coordination details for the "to" atoms are now correctly updated.
Deleting an unselected structure using the Structures List's contextual menu now works correctly (i.e., the structure to be deleted does not need to be selected).
Fixed a problem which could cause a crash when loading a document whose filename was greater than 80 characters in length.
Fixed a problem with the listing of some bond angle results in the Log: certain angles were written as obtuse rather than acute.
The Transform > Unit Cell > General Transformation command now works correctly: a window sheet is displayed, allowing you to enter a transformation matrix, or choose from a number of preset transformations.
The Discard Symmetry command now correctly resets the spacegroup origin choice - if the original structure had a dual-origin spacegroup.
Structures Library documents opened from the Library Browser are no longer marked as "changed" by default. This makes it easier to quickly open and close library files without being reminded to save new documents.

New in CrystalMaker 10.0.3 (Jul 22, 2017)

Ring Selection. It is now possible to select all atoms in a structural ring (e.g., a benzene ring) by selecting one atom in the ring, and choosing the Extend Selection > Ring command from the Graphics Pane's contextual menu.
This command selects the shortest-possible ring that passes through the selected atom. If multiple rings (of the same dimension) pass through the atom, the first ring is selected, but data for each ring are presented in the Log pane: these include the ring path, the ring orientation (best-fit plane through ring points) and the ring's centroid.
Merge Command. A new command has been added to the main menu bar (Transform > Selection > Merge) and to the Graphics Pane contextual menu. This allows two or more selected atoms to be merged into a single atom or site. This is especially useful when working with disordered structures.
For example, consider a structure where a carbon atom is on a so-called "split site", i.e., disordered between one of two closely-spaced positions. The resulting structure would show two carbon atoms (each with a 50% occupancy) instead of one - plus extra chemical bonds. One might wish to neaten this up, by showing the average position of the atom. To do this, one would simply select the two closely-spaced atoms and choose the Merge command. The two carbon sites would then be replaced by an average site - and, if this is a crystal structure, the result would be propagated throughout the crystal lattice, resulting in a much neater and easier-to-understand structure.
Library Browser File Tips. Tool tips are displayed when the mouse hovers over any item in the Files pane. For document thumbnails, the title and chemical formula is shown. For folders, a descriptive note is shown, which explains the contents of the folder.
Improved Selection Inspector. If multiple atoms are selected, their centroid is now displayed, together with its average bond length. For single-atom selections, any hidden or secondary bonds, are clearly identified. The average bond length now only refers to primary bonds.
Improved generation of planar polyhedra. A new algorithm makes is easier for the program to detect planar environments, resulting in a neater display (compared to earlier versions of the software, which would try to generate highly-flattened polyhedra).
Improved chemical formula display. Organic structures now have their formulae presented according to the "Hill" convention, with Carbon first, then Hydrogen (if present), followed by the other elements in alphabetical order. For inorganic structures, the cations are given first - with Al and Si arranged next in the list - and with anions last.
New Structures. The Structures Library has been reorganised. A new "Hybrid Materials" folder has been added, containing Molecular-Organic Frameworks (MOFs) and Zeolitic Imidazolate Frameworks (ZIFs). A new "Inorganics" folder is subdivided into Minerals and "Other Inorganics" - with the latter subdivided by chemical classification. A number of new crystal and molecular structures have been added.
Miscellaneous Changes. This version includes minor enhancements and bug fixes:
For greater clarity, the Arrow tool no longer highlights bonds to hidden atoms.
Holding down the shift key now lets one reapply an existing plot range - with the Range popover. This might be useful to force a recalculation of the structure, or to ensure that all atoms and bonds within that range are made visible.
Added a new Registration dialog, to encourage new users to register their details when they first licence the software.
Changing the visibility of a selection now automatically results in the remaining structure being auto scaled.
A new, Symmetry-Related Bonds command has been added to the Extend Selection submenu of the Graphics Pane's contextual menu.
Removed the default assignment of a CrystalMaker text icon for blank document types. CrystalMaker can open documents without file type information and/or file extensions and, by default, we specified a standard CrystalMaker icon for such file types. However, some users found that unrelated files, such as UNIX executables, were shown with these icons, which was undesirable. This is not a bug - it is simply the way the Mac works: the newest application to be installed is used by the system for assignment of file icons.
Dragging-and-dropping multiple documents onto the application icon now correctly results in multiple windows being opened.
Changing the current tool (from the tool strip) in one window now results in other document windows having their tool strips updated.
Fixed a (very rare) problem with planar polyhedral faces being drawn incorrectly.
CIF files with (invalid) blank data headers can now be loaded. The resulting datasets shown as "Untitled".
Dragging a structure thumbnail from one window to another no longer results in corrupted symmetry.
The Add/Delete Bonds tool now works correctly, irrespective of the order in which the two bonded atoms are chosen.
Polyhedral overlays now vanish when the scale is changed or a structure is rotated. This is to prevent "ghosts" remaining on the screen.
Thermal ellipsoids drawn using "ORTEP-like" styles now have consistent line widths for equatorial and outline markings.
Fixed issues relating to a bond's primary/secondary status being changed. The program now recalculates coordination numbers and polyhedra accordingly.
Fixed a rare issue reading from older CrystalMaker 7-9 files with blank or invalid data strings.

New in CrystalMaker 10.0.2 (Jul 12, 2017)

New in CrystalMaker 10.0.1 (Jul 7, 2017)

New in CrystalMaker 10.0.0 (Jul 1, 2017)

State-of-the-art design:
CrystalMaker X is a state-of-the-art, 64-bit multi-processor, multi-touch, multi-structure application.
Object-oriented design using native Objective-C/Cocoa code.
64-bit precision used for all calculations and storage.
Multi-processor design for improved performance.
Multi-touch rotation, zooming and scrolling with a trackpad.
Drag-and-drop structures between windows.
Built for Mac:
CrystalMaker has always been a native Mac program. And the results speak for themselves.
Retina display: gorgeous high-resolution graphics on the latest Macs.
Full-screen mode including "Spaces" support.
Supports document tabs in macOS 10.12 "Sierra".
Dedicated Touch Bar interface (MacBook Pro) with powerful controls for rotation, scaling, animation, structure building and measurement.
Quick Look thumbnails and previews, including multi-structure previews.
Security-compliant sandboxed application: works with system "Gatekeeper" to help keep your Mac safe from malware and viruses.
Beautiful New Interface:
The program was designed to maximize your productivity, by placing controls at your fingertips, but without crowding the interface. The Structures List, Log and Inspectors are all available in the main document window (and can be toggled open or closed). In addition, much functionality is available via popover windows, including plot range, cluster control, rotation angles, animation settings.
Integrated document window with Structures List, Inspector, Log and toolbar.
Library Browser with animations, structure rotation - and a search command.
Symmetry Explorer.
Packing Explorer: design molecular crystals in real time.
Vibrations Explorer: animate vibrational modes & IR spectrum.
Preferences window with Elements Explorer and Periodic Table display.
Stunning Graphics:
CrystalMaker X uses an advanced new graphics engine, based on the industry-standard OpenGL but optimized to deliver class-leading rendering with unsurpassed transparency effects. Both Mac and Windows versions support high-resolution ("Retina") displays and offer flexible output options.
Pixel-perfect OpenGL graphics. Complex intersections between multiple objects (e.g., spheres and planes or polyhedra) are accurately rendered.
High-performance. Take advantage of graphics acceleration on your computer's graphics card to speed manipulation.
Customizable reflectivity and up to 4 light sources.
High-DPI "Retina" display on Mac (iMac and MacBook/Pro with Retina display) and Windows (e.g., Microsoft Surface Pro).
Rich-text annotations with subscripts and superscripts. Change fonts, colours, styles, sizes and baselines (super/subscripts) within any annotation, for beautiful captions and titles.
Vector graphics output using PDF and EPS (Mac) or WMF (Windows).
Export high-resolution graphics with transparent backgrounds. TIFF and PNG files have the option of using a transparent background.
Real-Time Editing:
CrystalMaker X's integrated inspectors make structure editing a breeze.
The Info pane displays rich-text notes plus detailed structural information such as chemical formula, numbers of visible atoms, symmetry, etc. - which are updated on-the-fly.
The Atoms inspector displays all of the atoms or structural sites, grouped by chemical element (or by molecule, or ungrouped, if required). Clicking on the atom preview displays a popover for editing sphere, ellipsoid or polyhedral styles. Multiple rows in the can be selected to speed up editing. A contextual menu provides powerful commands, including automatic colouring and the ability to switch between preset atomic radii sets.
The Bonds Inspector combines bond specifications with style control - and automatic labelling. Coordination information is displayed on the right-hand side.
Model & Rendering inspectors let you adjust all aspects of your model's display. Contextual menus in each control group let you customize your preferences, reset styles, or apply the current settings to all structures in the document.
A Selection inspector is displayed whenever one or more objects (atoms, bonds, polyhedra, annotations, vectors) are selected. You can simply point and click on an object, then use the Inspector to edit the object's settings. The Inspector changes, depending on what is selected. Powerful "Actions" popup menus allow you to propagate your changes to symmetry-related atoms or bonds, isolate your selection, and much more.
A new Cluster button, in the window toolbar, lets you edit a spherical cluster interactively: changing the centre point and its minimum and maximum radii.
Multi-Structure Visualization:
CrystalMaker X is a multi-structure application, allowing you to display unlimited numbers of structures in the same window, at the same time.
You can opt to treat the structures as a sequence, switching between separate structures to make a slideshow or animation - but you can also have multiple structures displayed simultaneously on the screen, simply by selecting them in the program's Structures List (command-click for multiple selections). This is an ideal way to work with interfaces, surfaces, or simply to compare two or more structures "superimposed", as the images overleaf illustrated.
Drag-and-drop structures between windows.
Fast multi-structure animation.
Compare differences between two or more structures on screen.
Create multi-structure crystal interfaces without having to merge them.
Rotate animations in real time.
Multi-structure synchronization with atomistic-level control.
Flexible Bonding:
Responding to customer demand, we have introduced a wide range of new bond styles including double and triple bonds. A new "thin" bond style - distinct from the line styles - offers greater flexibility for showing weaker or hydrogen-bonded interactions. In addition, bonds can be defined as primary (the default option) or secondary bonds; secondary bonds are designed to illustrate inter-molecular interactions, and are ignored by the molecular crystal isolation commands.
14 stylized ("2D") and 10 photo-rendered ("3D") bond styles.
Double-, triple-, segmented- and dotted-bonds.
Primary or secondary bonds.
Bond distance labels.
Thin bond cylinder option.
Powerful Polyhedra:
CrystalMaker X provides powerful polyhedral display options and customization.
Concave polyhedra with curved faces.
Ellipsoids in polyhedra.
Control over polyhedral frame widths.
Multiple Lattice Planes:
CrystalMaker X allows unlimited display of multiple lattice planes/sets.
Multiple lattice planes.
Parallel lattice plane sets.
Display of symmetry-related planes.
Automatic lattice slab generation.
New File Formats:
CrystalMaker X can read from 8 new file formats, some of which comprise a range of flavours.
CASTEP Cell
CASTEP Volumetric (chdiff_fmt, den_fmt, elf_fmt formats)
CASTEP Output (includes all frames in the trajectory)
Gaussian CUBE
DL_POLY Config and Revcon formats (plus existing History import)
GULP (loads input, output structures plus any volumetric data)
RMCprofile
VASP Volumetric (ELK, CHK, CHGCAR)
CrystalMaker X can export data to 4 new file formats:
CASTEP Cell
DL_POLY Config
RMCprofile
VASP
Packing Explorer:
Turn any molecule into a molecular crystal.
Rotatable preview with customizable model type.
Rotate molecule relative to cell.
Edit molecular placement.
Edit symmetry.
Symmetry Explorer:
Browse symmetry relationships in 3D with this new window. You can choose any spacegroup, or define your own symmetry elements and visualize how they affect a structure.
Visualize general-equivalent positions in 3D, with cell dividers and full rotation control.
Space group popover, with preview.
Slider controls to edit the general-equivalent position (e.g., to move to a "special" position).
Volumetric Data:
CrystalMaker lets you visualize volumetric data imported from text files, or generated within the program in electron density or porosity calculations.
Visualize CASTEP, Gaussian CUBE, GULP, VASP and Voxel files.
Visualize porosity as "negative" (void) or "positive" (filled) space.
Calculate and visualize electron density for any crystal.
Clamp data display range using slider controls.
Work with multiple datasets in the same window.
New Simulation Engine:
CrystalMaker X has a redesigned simulation engine for faster and more-accurate output, letting you build and relax molecular structures and calculate their vibrational properties.
True energy-minimization algorithm (not just structure optimization).
Calculate energy for any molecular structure.
Extensive new potentials library for a wide range of bonding configurations.
Two-stage process: Monte Carlo followed by Least Squares for greater finesse.
Simulates vibrational modes (eigenvectors) and their frequencies.
Infra Red spectrum display.
Visualize vibrational modes with real-time rotation and scaling.
Integrated Structures Libraries:
The Library browser lets you find structures quickly and easily, providing a single location for your recent files, favourite items, program examples - and our very-extensive reference library. The Library Browser is available as both a standalone window (via the View menu) or as a sheet window, via the toolbar's Add popup.
Integrated reference library with 1000+ structures.
Integrated examples library.
Browse recent files.
Organise your own structures into custom folders.
Automatic thumbnail generation for CIF and other text files.
Search by title, notes, chemical formula.
Interactive previews with auto-rotation and animation.
Other New Features:
CrystalMaker X has many more enhancements which will become clear as soon as you start using the program. However, here are just a few to whet your appetite.
Rotatable Distance & Angle Measurements. You can now rotate and scale your structure without losing your Bond Distance, Bond Angle or Torsion Angle measurements.
Labelled Bond Distances. Bond distances can now be preserved as "Distance Measurements" (which are secondary bonds, displayed with a dotted line style) with the bond distance shown alongside.
New atom styles including defect symbols and emoji styles.
Colour-by-Molecule command.
Van-der-Waals surfaces. Add a surface to your structure with a choice of existing element radii, or Van-der-Waals radii.
Solvent-excluded surface. A powerful surface overlay option with customizable "probe sphere" radius, letting you visualize your structure in new ways.
Legend. A key to the atoms in your structure, the Legend can be dragged to different parts of the window or hidden entirely.
Preserve molecular coordinates as you rotate.CrystalMaker provides both screen coordinates and your original structural coordinates.
Flexible range generation: specify whatever range limits you require, without them being reset (earlier versions of the software required all range limits to start at the origin, resetting negative values; the new program has no such limitatins).
Calculate Molecular Centroids command generates dummy atoms at the centres of each molecule. You can use these as proxies for the molecules in a complex molecular crystal, hiding the actual molecules and focusing on how their positions (centroids) change during the course of an animation.
Least-squares best-fit plane through points.This improves on previous versions of the program and gives consistent, accurate results.
Best-fit line through points.This allows you to calculate the orientation of a selected group of atoms.
Emphasize front cell edges.Sometimes it is difficult to infer which edges are the front edges, and which are the back. With the Emphasize Front Edges option in the Model Inspector, the front edges are emphasized with thicker lines than the back edges, thereby making the cell orientation clearer.
Coloured unit cell faces.Whilst the unit cell is generally represented by its edges, you have the option of displaying its faces in any colour and transparency.
Selectable bonds.Simply click on any bond with the Arrow tool and it will appear selected. The bond properties are then displayed in the Selection Inspector, for easy editing.
Edit bond specifications from a selected bond. You can edit the properties of any selected bond (in the Selection Inspector) and then apply your changes to all bonds which share the same bond specification. Alternatively, you can select a bond and use the Selection Inspector's Show in Bonds Inspector command to go directly to the corresponding bond specification.
Select symmetry-related bonds. The Selection Inspector lets you take any selected bond and offers the option of selecting all symmetry-related bonds.
Selectable atom rows in the Atoms Inspector. One or more rows can be selected (command-click to make a discontinous selection) in the list; you can then use the contextual menu to select the corresponding atoms on the screen.
Perspective grid. When perspective is in effect, the grid changes to show the walls of a bounding box, emphasizing how scale varies with depth.
Atom search. You can search for an atom or site label in the current structure. If found, the corresponding row of the Atoms Inspector is selected. You can also search for an individual atom by entering its atom number in the search field. If the atom is visible, it will be marked selected, and its properties displayed in the Selection Inspector.
Axial vectors can be dragged to different parts of the screen.
Width and height of rectangular selection is displayed when you click-and-drag with the Arrow tool.
Add Title command. You can have a structure's name automatically displayed as a new annotation object, using this command from the Model menu. The title is displayed in one of six positions in the graphics pane (which you can customize using the Preferences panel). Holding down the shift key adds titles to add structures in the Structures List: invaluable when working with many frames from a simulation or strucure sequence.
Edit position and size of annotations by entering numeric values in the Selection Inspector.
Edit atom or site labels directly in the Atoms Inspector (or Site Inspector), without having to use the Crystal or Molecule editors.
Separate Bond Angle & Torsion Angle tools. Owing to public demand, we have reinstated the Torsion Angle Tool as a separate tool in its own right. (In CrystalMaker 9 this tool had been merged with the Bond Angle tool.)
Create bonds using the Distance Tool. When measuring bond distances, a popup window allows creation of a bond using the Distance Tool.
Add Atom Tool with live distance display. Holding down the shift key when using the Add Atom tool displays a labelled preview of the bond to be inserted between the last-clicked atom to the current mouse position.
Smart "Bend Selection" command for nanotube generation; removes overlapping atoms.

New in CrystalMaker 9.2.9 (Jan 13, 2017)

New in CrystalMaker 9.2.8 (Sep 6, 2016)

New in CrystalMaker 9.2.7 (Apr 18, 2016)

New in CrystalMaker 9.2.6 (Jan 12, 2016)

New in CrystalMaker 9.2.5 (Nov 20, 2015)

New in CrystalMaker 9.2.4 (Oct 5, 2015)

New in CrystalMaker 9.2.3 (Aug 12, 2015)

New in CrystalMaker 9.2.2 (Jul 2, 2015)

New in CrystalMaker 9.2.1 (Jun 4, 2015)

New in CrystalMaker 9.2.0 (Jun 1, 2015)

Atom Vector Import. CrystalMaker can now read (and write) atom vectors from a CrystalMaker text file, using the new AVEC card. Users can list each vector, specifying the atom type (site label) and fractional coordinates of the atom to which the vector should be attached, the orientation of the vector, [UVW] and its length (can be left as zero), the colour and vector style.Here we have three vectors on each of the atoms at {1, 0, 0}, {0, 1, 0} and {0, 0, 1} - and coloured red, green and blue, respectively. Each vector is of length 2 Å and directed along the crystallographic x, y and z axes, respectively.Please be aware that CrystalMaker can only plot vectors which are attached to visible atoms, within the current plot range. We advise you to use the XYZR card to specify a plot range in the text file.
Please see online help (CrystalMaker > Help) or "Appendix B: CrystalMaker Text Format" in the CrystalMaker User's Guide, for more details about the syntax required.
TOPAS Structure File Import. CrystalMaker can now auto-detect, and load, crystal structure input files for the TOPAS structure refinement program. CrystalMaker can read the full spacegroup, unit cell and asymmetric unit (including occupancies and optional isotropic or anisotropic displacement parameters).
Note that TOPAS structure files use the generic .str file extension - which is also claimed by a number of other programs including ATOMS and STRUPLO (also read by CrystalMaker). There is no way, therefore, for the operating system to assign a unique file icon to these files.
DMol3 Structure File Import/Export. CrsytalMaker can auto-detected and load DMol3 ".car" (single molecule) and ".arc" (simulation trajectory) data files. The latter, multi-structure files, are loaded into the same window, and represented by separate View thumbnails in the Overview window. This makes for easy synchronization and animation of extended sequences. Each structure also has its energy (where supplied) displayed in the Notebook pane.
CrystalMaker can also export structural data as a DMol3 ".car" file. Note that the format only specifies atomic coordinates - and so is useful only for molecular structures.
Improved Relax Molecule for Inorganics. In response to customer feedback, we performed some major work on the the treatment of small inorganic molecules. While we keep Universal Force Field (UFF) force constants where no MM3 are available, a number of bond lengths and angles for small inorganic molecules have been revised to their standard values (rather than simply relying on the sum of covalent radii plus a correction term). The decision-making code has updated to help apply these new bond lengths in the correct circumstances.
The update is mainly focussed on H, N and Si containing molecules, including Si and Al-containing molecules; ammonia-like compounds; H2X compounds; N in single, double, resonance and triple-bonding scenarios. Decision-making has also been updated or corrected for some potentials that had been coded in previously. Extensive testing has taken place to check geometries obtained through new minimiser.
Spaces-Aware Tile and Stack Windows Commands. Mac users with multiple screens and/or "Spaces" can now use the Window > Tile and Window > Stack commands to arrange windows neatly on the current space - without disrupting any windows on other spaces.
In previous versions of the software, these commands consolidated all CrystalMaker document windows onto the current space - which was often not the desired behaviour. Now, only windows displayed on the current space will be tiled or stacked.
New Spaces-Aware Auto-Rotate All Command. Holding down the shift key changes the Transform > Auto Rotate... command to Transform > Auto Rotate All (or Stop Rotating All if the frontmost window is already auto-rotating). This allows one to easily start (or stop) rotating all windows in the current space.
For clarity, the other dynamical Auto Rotate (no ellipsis) menu option has been removed (this simply duplicated the function of the toolbar’s Auto Rotate button).
Note that holding down the shift key whilst clicking the window toolbar’s Auto Rotate button has the same behaviour as clicking the equivalent menu command.
Miscellaneous Changes. This version includes miscellaneous enhancements, bug fixes and system workarounds.
The Add Hydrogens command will now recognise boron and add the requisite number of H atoms.
Updated User's Guide. This documents the new features and includes a far-more detailed table of contents.
More robust error-checking when loading binary files which might contain invalid atom IDs, owing to an issue with an earlier version of the software.
Fixed a bug with undo levels being unavailable if a structure in another window is auto rotating.
Two-finger trackpad clicks are now correctly recognised as "right-mouse" clicks. (This problem was unique to OS X 10.10 "Yosemite".)
Resolved an occasional problem with COLLADA 3D files appearing blank when displayed in the "Preview" application (the same files were rendered correctly in other 3D applications).

New in CrystalMaker 9.1.3 (Mar 17, 2015)

New in CrystalMaker 9.1.2 (Jan 7, 2015)

New in CrystalMaker 9.1.1 (Nov 6, 2014)

New in CrystalMaker 9.1 (Oct 2, 2014)

New in CrystalMaker 9.0.4 (Jul 11, 2014)

New in CrystalMaker 9.0.2 (Apr 28, 2014)

New in CrystalMaker 9.0.1 (Apr 8, 2014)

New in CrystalMaker 9.0.0 (Apr 1, 2014)

Energy Modelling. Energy modelling is now built into CrystalMaker, via the new Transform > Relax Molecule command. The software uses a sophisticated Monte Carlo algorithm to progressively relax a bonded structure. Organic chemists will be pleased to discover that this algorithm can auto-detect carbon hybridisation (e.g, sp2 and sp3), which makes molecular optimization much easier.
CrystalMaker uses multi-threading to ensure that the program remains as responsive as possible during the refinement process - and to take advantage of multiple processors on your system. The structure is updated at each stage, and can continue to be rotated during the refinement process. Use the Transform > Stop Relaxing Molecule command to cancel the refinement at any time.
Molecule Builder. A new "Add Atom" tool has been added to the Tools palette. This lets users start with a blank canvas (an empty window) and design new structures, simply by choosing atom species from an Atom Picker Palette, and clicking in the Graphics pane. Use this, in conjunction with the energy minimization, to produce realistic molecular structures.
The Atom Picker provides a number of preset atom types (e.g., "organics", "silicates", "halides") which can be used to populate the palettes buttons. You can customize the palette by adding your favourite elements: click and hold any button and choose a new element from the popup menu that appears.
Crystal Engineering. CrystalMaker now makes it easier to convert molecular structures into crystals, with far greater flexibility in tiling and positioning. We also now provide atom-level manipulation for crystal structures, including the ability to place molecules, insert new atoms, add (or remove) space, duplicate atoms, edit their coordinates and change their types:-
Flexible Molecule-to-Crystal Conversion. Extended, improved Molecule-to-Crystal command provides much greater flexibility with the freedom to control your lattice parameters, tile/wrap atoms and molecule placement. This should prove very welcome to modellers!
Insert Space in the Unit Cell. A New Lattice Plane > Insert Space command, for crystals. This lets you insert an oriented block of space inside the crystal lattice, using the Lattice Plane to define the orientation and position of the block. Your unit cell will then be recalculated to show the space that you request. You can use this space (which can be removed, by specifying a negative distance) to insert new blocks of atoms - e.g., to create intercalated compounds, pillared clays, etc.
Place Molecules inside Crystals. Thanks to popular demand, the Place Molecule command works for crystals, allowing you to insert blocks of atoms, small molecules, interfaces, - or whatever you fancy - inside an existing crystal structure.
Place New Atoms Inside a Crystal. Use the new Add Atom tool to insert new atoms inside an existing crystal structure. CrystalMaker automatically applies lattice translations to your newly-added atoms, thereby preserving the three-dimensional periodicity of the structure.
Duplicate Atoms inside a Crystal. You can now duplicate one or more selected atoms inside a crystal structure (as well as just a molecular structure), using the Selection > Duplicate command.
Directly Edit Atoms in a Crystal. You can now edit atomic coordinates and change their types without having to re-generate an entire crystal structure. Simply select the atom(s) you wish to edit and choose one of the following commands:
Selection > Atoms > Change Atom Type
Selection > Atoms > Edit Coordinates
Move Atoms Inside a Crystal. Atoms can be (permanently) moved in a crystal lattice, simply by clicking-and-dragging them with the Arrow tool. (Previously, the program gave the appearance of doing this, but the atoms soon reverted to their original positions, as soon as the structure was recalculated.
Please note that any crystal-engineering changes you make will result in the spacegroup symmetry being reduced to P 1. You will be prompted to agree to this, before any such change is imposed.
Nanotube Creator. You can easily build your own carbon nanotubes using our new Selection > Bend command! This prompts you to specify a radius of curvature - or accept the program's calculated value (designed to generate a cylinder). The selected structure is then bent around an imaginary cylinder with that radius. The command can be repeated around a second axis to make a curved surface with a spherical section.
For example, to make a carbon nanotube, one would start with a sheet of graphite (see examples in the Crystal Structures Library), oriented "side on", and with all atoms selected.
Distances Explorer. The new Measure > Explore Distances command provides a colourful histogram display of nearest-neighbour distances between the selected atom-pairs.
The Explorer window can be customized, on the fly, to show detailed coordination data for your entire structure, reminiscent of a pair-distribution function. A slider gives real-time control over the histogram "bin" size, and you can choose multiple search criteria, as well as the overall distance range.
An optional Table view displays detailed output, and both data and graphics can be exported.
Collada 3D Export (for iBooks). Users can now generate standalone 3D models using the COLLADA file format - as used in Apple's iBooks applications for Mac and iPad - via a new File > Export > COLLADA 3D File command. The resulting models, which feature very-high quality photo-realistic rendering, allow full rotation and scaling, can be viewed by a wide-range of 3D rendering programs, some of which provide support for conversion to other 3D formats.
Mac users can view fully-rotatable CrystalMaker models on their iPads by simply dragging CrystalMaker-generated COLLADA (".dae") files into the iBooks Author application (a free download from the Mac App Store), and pressing the Preview button in that application's toolbar.
Interactive Measurement. New screen tools provide real-time display as the mouse is moved, including coordination details, bond, angle and torsion angles display. Core Graphics (Mac) provides clearer, rotated text, and smooth outlines.
Information Rollovers. The Bond Distance and Angle tools provide live feedback as you move the mouse. You can anchor either tool, and explore distance/angles to any other atom in the displayed structure.
Smart Bond/Torsion Angle Tool. We have merged the functionality of the former Torsion Angle tool into the Bond Angle tool. You can now measure regular bond angles and torsion angles with the same tool, and show more detailed information on screen.
Smart Arrow Tool. We have merged the former Atom Info tool into the Arrow tool. As you move the arrow tool over your structure, atoms are highlighted and their interatomic distances shown.
Atom Info Tips. As an option, you can choose to identify each highlighted atom under the Arrow tool, with a special "Atom Info Tip". This "overlay window" identifies the site, its occupancy, and atom number. Clicking anywhere on the tip expands it, to reveal detailed information about the highlighted atom's coordinates, bonding, coordination state, etc. Buttons are included to print Site, Bonding and Angle information in the Log.
Click anywhere in the expanded tip to collapse it. To hide the tip, simply move the mouse away from the highlighted atom. Note: if you find the Info Tips intrusive, they can be turned off via the Measure > Hide Atom Info Tips command.
Model Inspector. You can now control your model’s display and rendering settings in real time, using the new Model Inspector. This floating palette incorporates elements of the old "Model Options" and "Rendering Options" palettes, adding new slider and arrow controls, background presets - and "live" operation: a major productivity boost.
The Model Inspector is divided into seven panes, denoted by small buttons at the top:
Atoms - showing all sites in your structure, grouped by chemical element, with their sphere, ellipsoid and polyhedral styles - plus controls to adjust sphere and ellipsoid sizes.
Bonds - all global bond specifications defined for your structure, with additional controls for setting cylinder radii.
Unit Cell & Surface - Lets you edit your unit cell display (for a crystal structure), including the frame style and colour; plus toggle a surface overlay, control its style and colouring.
Labels - Change the label content, positioning and font. Toggle labelling on or off.
Background - Includes handy presets for one-click setting of your window's plain or gradient-fill background.
Reflectance - Control the rendering of spheres, bonds, polyhedra and the surface overlay. You can also adjust the illumination direction and its intensity.
Depth - Lets you accentuate the three-dimensional appearance of your structure by controlling perspective, depth fading (with live Depth Zoom slider), and actual 3D display: red/blue stereo or stereo-pair plot.
Multi-Touch (Mac). Following popular request, we have provided "multi-touch" support for our Mac users. Use the trackpad to scale your structure with the "pinch" command. Rotate your structure (about the screen’s Z axis) using the "rotate" gesture
Combined Demo Version. CrystalMaker now behaves in the same way as our other software products, with a single, universal application for Demo, Full and Updates. This will make it much easier to obtain the latest version of the software, without having to retain an original installer file (although we recommend that you keep backups of the software!). CrystalMaker launches in "Demo Mode", and can be unlocked, via a licence code.
Miscellaneous Changes. This version includes a myriad of smaller changes, some of which will provide a major boost to your productivity:
Streamlined menus make it easier to find important commands. All measurement-related commands have been moved from the Transform menu to a new Measure menu. The Rendering menu has been merged into the Model menu. The Window menu has been improved, and the old Workspace submenu removed, replaced by a single Reset Workspace command.
New Empty Molecule command (cmd-shift-N) lets you create a new, blank window. This can serve as a drag-target, for dropping any text or binary file into; or you can use the blank window as a canvas to design (and relax) a new molecular structure, using the new Add Atom tool, in combination with the existing Add/Delete Bond tool.
Streamlined Tools palette. The old Info, Annotation and Torsion Angle tools have been removed. Their functionality has been merged into the Arrow tool, Annotation window toolbar button, and Bond Angle tool, respectively.
Bonds can now be selected by clicking on them with the Arrow tool.
Redesigned Window Toolbar layout. Includes new buttons for the Annotation popup, Relax Molecule and Model Inspector.
Column View Site Browser for the Define Cluster command: provides easier site access, especially for massive structures.
Edit > Bonding sheet now provides real-time coordination previews, as you add or edit bond specification. It also includes an Explore Distances button, letting you evaluate distance information graphically (via colourful histograms), before committing yourself to particular bond specifications.
Improved cursors for many screen tools.
Faster startup time: the "Splash Screen" has been eliminated, resulting in near-instant program startup.
Seamless auto-rotation. Individual windows can now be viewed in Auto Rotation mode, using the new Window toolbar button, or using the "Auto Rotate" dialog. Operations can continue whilst the structure is rotating, e.g., changing the model type, range and other options.
Spacegroup detection when importing text files. CrystalMaker can now "reconstruct" a spacegroup symbol from an imported list of general equivalent positions (GEPs). This means that we can reliably display spacegroup information from CIF files, using the unambiguous GEPs contained in the file, and ignoring any potentially troublesome spacegroup symbols.
Improved Discard Symmetry command - built into many of the new crystal engineering tools. Existing atom visibility and selection status is now maintained.
Batch graphics export. Lets users generate graphics files for the entire contents of the Views or Favourites panes of the Overview window.
Unicode text output to the Log pane, provides Ångstrøm symbol and superscripts (Mac).
Improved thermal ellipsoid display. The "Hollow Octant" and "Hollow Equatorial Octant" styles now use the atom colour for their lines, and feature an "ORTEP-style" hatch-shaded cutouts.
Removed the old Greyscale and Black-and-White rendering modes. Users still have the option of using simple, stylized model elements, e.g., the black-and-white styles in the Atoms pane in the Model Inspector.
Dramatic new "stereo standout", allowing much greater control with extended "out-of-the-screen" effects. (The slider control provides a safe range; use the new text control to enter values out to ±100 pixels, for really-dramatic visual effects).
Redesigned Crystal & Molecule editors with site occupancy formulae, automatic labelling feature, plus easy control over thermal ellipsoid data.
Combined Demo/Examples files provided with the program. These appear, by default, in the Favourites pane of the Overview window. They can be removed and added later, via the new Load Examples Files command in the Overview Actions menu.
New, version-9 binary file format for crystals and molecules. CrystalMaker 9 uses a new file format which is not backwards-compatible with older versions of CrystalMaker. However, the program can still read from older files generated by CrystalMaker versions 2 through 8. In addition, our existing SingleCrystal 2 and CrystalDiffract 6 programs will be updated to add support for the new version-9 file format.
New online help system, with sidebar for easier navigation. Includes expandable help topics for greater ease of use.
New system requirements: CrystalMaker now requires OS X 10.6 "Snow Leopard" or later, running on an Intel-based Mac. We're sorry, but we are no longer able to provide support for older, PowerPC-based Macs.
New Software Licensing Agreement, courtesy of our Legal Eagles at Penningtons Manches LLP.

New in CrystalMaker 8.7.6 (Jan 31, 2014)

New in CrystalMaker 8.7.5 (Nov 19, 2013)

New in CrystalMaker 8.7.4 (Oct 3, 2013)

New in CrystalMaker 8.7.3 (Aug 27, 2013)

New in CrystalMaker 8.7.2 (Mar 20, 2013)

New in CrystalMaker 8.7.1 (Jan 3, 2013)

New in CrystalMaker 8.7 (Nov 20, 2012)

Major New User's Guide. The Ninth Edition of the CrystalMaker User's Guide uses an all-new layout, aimed at making it easier for on-screen use. Extensive changes have been made to the content, adding two new chapters, new graphics, reorganizing topics, and generally making the guide more accessible.
Partial "Retina Graphics" support. Extensive changes have been made to the user interface to provide "High DPI" support to all dialogs, sheets and virtually all palettes. The results can be seen on new "Retina Display" computers (e.g., Tools palette, Overview window, Elements window, etc.).
Please note that, for technical reasons, the Graphics window, Model Options, Rendering Options and Site Browser palettes, remain at standard resolution. However, we aim to provide full Retina Display graphics in a future version of the program.
DL_POLY 4 Support and Automatic File Naming. This version can now load 'History' files generated in the new, free-form DL_POLY 4 format.
When reading from a DL_POLY "History" file, CrystalMaker will now attempt to construct a more distinct filename, based on any information in the file itself, or the naming of its directory.
Redesigned Video Recorder & QTVR Options. The Video Recorder palette has been redesigned, with new icons and high-resolution preview. The QuickTime VR Options dialog has also been refreshed, with a new layout and preview. Both windows now support the Retina Display.
Miscellaneous Changes. This version includes numerous miscellaneous changes, including:
Fixed a display glitch with popup colour menus on the Retina Display.
Auto-recovery when reading corrupted "Stereo Mode" preferences. CrystalMaker will default to "Mono" mode.
Fixed a possible "Singular Matrix" error which could cause the structure to appear to collapse when changingn the view direction.
Fixed a possible crash when deleting atoms with the Model Options window remaining open.
Addressed a (very) rare issue with the Transform Cell command, in which occasional "edge atoms" could be omitted from the transformed cell.

New in CrystalMaker 8.6.5 (Oct 2, 2012)

New in CrystalMaker 8.6.4 (Aug 20, 2012)

New in CrystalMaker 8.6.3 (Jul 6, 2012)

New in CrystalMaker 8.6.2 (Jun 8, 2012)

New in CrystalMaker 8.6.1 (May 2, 2012)

New in CrystalMaker 8.6.0 (Apr 26, 2012)

Recent Files Submenu:
CrystalMaker now includes a File > Open Recent submenu, in keeping with many other programs.
File Favorites:
A new, "Favorites" pane has been added to the Overview window. This allows you to manage, and store, your favorite file references - and will not be modified by the program when new files are opened (as was the case with the former "Files" pane, which served dual use as a repository for favorite files and recently-opened files).
Progressive Undo/Redo:
Previous versions of CrystalMaker provided multiple undo levels, each with its own graphical preview, as displayed in the History pane of the Overview window. However, the Undo command toggled between the two most recent states (i.e., the same behavior used in most Adobe applications).  
Elements Toolbar Menu:
A new popup menu button has been added to the (default) Window toolbar, which allows quick application of different preset element tables. For example, one can instantly switch to Van-der-Waals radii, or covalent radii, or ionic radii - without the need to display the Edit > Elements window, choose a preset, and click the window's Apply button.
New Default Toolbar:
The default window toolbar (which can be restored by right-clicking in the toolbar and choosing the Customize Toolbar command) has been changed.
WIEN2k File Import:
CrystalMaker can now auto-detect, and import, ".struct" structures files from WIEN2k: a quasi-commercial an electronic structures calculation package, deveoped at the Technical University of Vienna.
VASP File Import:
CrystalMaker can now import structural data files from the quasi-commercial Vienna Ab Initio Structures Package, VASP. 
VESTA File Import:
As a service to new users migrating from "VESTA" to CrystalMaker, we now support the import of structural data from VESTA text files.
Miscellaneous Changes:
Workaround for a Finder icon issue, to ensure that the correct icons are displayed for all text files.
Fixed a potential problem reading certain PDB files where numbers have been appended to element symbols.
Creating a new molecule no longer causes the Make Polyhedron command to fail.
Added diagnostic output to the Licensing Helper tool, so that potential problems during installation can be analyzed. Output is printed in the Console log, and sent to us in case of problems.
The File > Import menu has been tidied, to make it easier to scan.
Resolved a rare case in which an incorrect origin setting could be applied when reading from a spacegroup in Full International notation.
CrystalMaker is now forgiving of the (ab)use of loop_ statements in CIF files. Specifically, where a loop contains just a single data descriptor, and a data value on the same line. (Previous versions of the program looked for a clear distinction between a set of descriptors and a subsequent value array; the new program should make it easier to read some journal templates.)

New in CrystalMaker 8.5.3 (Jan 5, 2012)

New in CrystalMaker 8.5.2 (Sep 26, 2011)

Thermal Ellipsoid Information. Clicking on an atom with the Info tool's "Info" button prints information about both the site, and - if present - its atomic displacement (thermal) ellipsoid. New data include the actual displacement tensor, plus the lengths and orientations for each of the three principal axes, given in lattice vector form.
Improved Window Menu. The Window menu has a new layout, with additional functionality:
Streamlined Layout. The menu has been streamlined, by moving all of the Toolbar- and Sidebar-related commands into submenus. For example, the Show Toolbar command would now be accessed from the Toolbar > Show Toolbar submenu, and the Show Sidebar command from the Sidebar > Show Sidebar submenu.
Full Screen Control. This menu also includes a new command for switching into, or out of Full Screen mode. This complements the existing Tools palette and window toolbar buttons.
Play Command. Animation of window Views or File favourites is now possible in full-screen mode with palettes hidden, thanks to a new Window > Play menu command. The command changes between Play Views and Play Files, depending on the activate pane of the Overview window (which does not have to be visible, however). Holding down the option key changes the command to Play ... Again, which executes without displaying a dialog, using the last-selected (or default) animation settings.
Miscellaneous Changes. This version also includes miscellaneous improvements in functionality, windowing behaviour, and minor bug fixes:
The unit cell volume and number of atoms in the unit cell are now printed in the Log pane of the Overview window, using the Transform > Formula & Density command.
New windows use the toolbar settings of the previous front window, rather than reverting to default settings.
The Window > Zoom and Window > Minimize commands are now disabled when in Full Screen mode.
Improvements to the network checking have been incorporated in this version, designed to prevent spurious "licence violation error" messages when the program is re-launched following a crash.
Fixed a rare problem with missing atoms caused by a combination of tiny x-coordinates (e.g., 1.0 × 10-17) and the listing of symmetry generators in reverse order (identity operator last).

New in CrystalMaker 8.5.1 (Jul 15, 2011)

New in CrystalMaker 8.5.0 (Jul 1, 2011)

Cell Transformations. A new Transform > Transform Cell command provides a range of options for specifying lattice transformations, including changing lattice types (e.g., Face-centred to Primitive cell), arbitrary matrix transformations, projecting the unit cell onto an arbitrary lattice plane, as well as the existing Supercell transformations. A popup menu provides easy shortcuts to commonly used transformations, including changing lattice type, projecting onto (111) and (110) planes, plus various supercell options. More powerful options can be revealed using the Advanced Options disclosure command:
General (Matrix) Transformations
Lattice Plane Projections
Supercells
When the General Transformation mode is selected, users can enter the coefficients of an arbitrary transformation matrix, and have CrystalMaker recalculate the structure. (Note that CrystalMaker checks the matrix to ensure that this is consistent with the lattice periodicity, so that inadvertant changes to the physical structure are avoided.) The Lattice Plane Projection results in a new unit cell whose x and y axes reside within a user-specified lattice plane (the z-axis is directed out of the plane). This is ideal for working with crystal surfaces, since the number of atomic layers parallel to the surface can easily be defined, in terms of the crystal's z-range.
Moveable Origin. A new Transform > Move Origin command lets you specify a position in the unit cell where you would like the origin to be moved. You can use this command, in combination with the Selection tools, to move the origin directly to a selected atom, or to the centroid of a multi-atom selection (simply make your selection, choose the command, and click the OK button to proceed).
Full H.264 Support. CrystalMaker now provides full support for the advanced H.264 video compressor. This 'codec' offers a superior combination of output quality and video compression, and is now our recommended choice, ahead of the previous front-runner, the "JPEG 2000" codec. The H.264 codec includes a range of output parameters; we recommend unchecking the "Key frame" and "Limit data rate" checkboxes, and setting the "Quality" setting to "Medium" or higher. This should result in good-quality output, comparable to the "JPEG 2000" codec in its "Millions/Least Quality" setting, but around half the file size.
DL_POLY History File Import. CrystalMaker can now auto-detect and load "History" files generated by the DL_POLY Molecular Dynamics program. Individual structures - which could be in 'crystal' or 'molecule' format, depending on the Periodic Boundary Condition flag - are loaded in the same window, as separate View thumbnails. CrystalMaker's unique multi-structure visualization, synchronization and animation allows seamless viewing of the complete refinement trajectory: an ideal way to understand the progress of your modelling calculations!
Faster File Import. CrystalMaker offers a seamless way of rapidly loading multiple data files in one clean sweep: you don't have to use modal import commands, or remember to use proscribed file extensions; instead, just drag-and-drop one or more files into CrystalMaker, and let the program figure out the format(s), using its auto-detection algorithm. In the latest release, we have made this much faster, and the changes will be particularly evident when working with massive data files.
Constrained View Direction. We have redesigned the Set View Direction window, to give the option of specifying a second direction, which should (or whose projection should) be displayed vertically, from the bottom to the top of the screen. This constrains the crystal orientation, and was a feature that various users had requested. To provide a more elegant, and less intimidating interface, the additional "Vertical Direction" fields are initially hidden. They can be revealed using the new Constrain orientation disclosure control.
Sortable Views. The Overview window's Actions menu includes two new commands to sort View thumbnails in ascending or descending order, according to their titles  This is useful when working with large numbers of views, especially if the views have been loaded, en-masse, from your operating system (which may not necessarily add them in the correct order).
Video Tours. A new Video Tours command has been added to the Help menu. This serves as a link to a new section of our website, where we display a range of video tutorials covering different aspects of the program.
Streamlined User's Guide. The CrystalMaker User's Guide has been streamlined to make it easier to use. The guide now features a one-page table-of-contents, for at-a-glance navigation, plus extensive rewriting and reorganisation of chapters.
Standalone Tutorial. The CrystalMaker Tutorial, which was previously part of the User's Guide, has now been moved to a separate document, and can be accessed via the new Help > Tutorial command.
Improved Support Commands. The Help > Request Technical Support command now assists you by pre-loading important parameters into the support form, including the program name and version, its serial number, plus your operating system name and version. A new Help > Register CrystalMaker command provides assistance in the registration process, supplying the program name, its serial number, and your operating system to the online registration form.
Miscellaneous Changes. This version includes some additional interface changes, revised atom sphere vector graphics output, and bug fixes for the Molecule-to-Crystal conversion and Full Screen animation:
A "serial number" is now displayed in the "About" screen (CrystalMaker > About CrystalMaker, Mac; Help > About CrystalMaker, Windows). This serial number is unique to your licence, and can be used in place of the licence code, when requesting technical support (please don't forget to specify "Mac" or "Windows" though!).
A new Change Background command has been added to the Graphics pane contextual menu, offering a more direct and intuitive way of changing the background display (instead of having to choose the Model Options command and then navigate to the Background pane).
Minor changes have been made to the ordering of menu items on the Selection menu, and also the Graphics pane contextual menu. These changes should provide a more consistent layout, and better reflect a typical workflow.
The Transform > Supercell command has been removed. The same functionality is now available via the Transform Cell command on the same menu. To access the Supercell options, simply click the Cell Transformation window's Advanced Options disclosure control, and choose the Supercell option in the Transformation type radio group.
More consistent wireframe plotting for "Polyhedral" models. Any sites which have "wireframe" styles now use the same bond colours and styles as in a "Wireframe" model. These can be set using the Bonds pane of the Model Options window.
Workaround for Adobe Illustrator Vector Graphics. We have revised our atom sphere vector output (Mac 'Pict' format) to work around a bug in Adobe Illustrator that caused some spheres to plot as solid dark circles. In the absence of any bug fix from Adobe, we changed our code so that simpler vector output was generated, which Illustrator seems to be able to cope with. (This was strictly an Adobe Illustrator issue: Other software, including Graphic Converter, Photoshop, Preview and AppleWorks had no difficulty reading the original CrystalMaker vector graphics!)
Improvements to Molecule-Crystal conversion. We have identified a potential problem with earlier versions of the software, where structures have been converted from 'molecule' to 'crystal' mode, but without the correct atom sorting being applied. This could result in memory issues when atoms are deleted. CrystalMaker will now automatically fix these files as they are displayed.
Floating palettes now remain hidden when using the Play command in Full-Screen mode.
Dragging-and-dropping a picture into the Graphics pane no longer causes an "error of type -50" warning.
Fixed a rare issue with the Export > Rotation Movie command which caused VR- instead of linear-video (QuickTime) output. The problem only occurred if the previous video output was in VR mode, but this has now been corrected.
Fixed a bug that caused the List Bonds command to fail when the "Search each selected site" option was checked.

New in CrystalMaker 8.3.6 (Mar 21, 2011)

New in CrystalMaker 8.3.5 (Jan 24, 2011)

New in CrystalMaker 8.3.4 (Nov 24, 2010)

New in CrystalMaker 8.3.3 (Oct 18, 2010)

New in CrystalMaker 8.3.2 (Sep 22, 2010)

New in CrystalMaker 8.3.1 (Aug 5, 2010)

New in CrystalMaker 8.3.0 (Jul 12, 2010)

Rotation Movie Export. QuickTime movies of continuously-rotating structures can now be automatically generated, via a new File > Export > Rotation Movie command. You can specify the number of frames and the time to complete one full rotation. Checkboxes allow for looping and "auto play". Note: if you are using Mac OS X 10.6 "Snow Leopard", you may find that the rather cut-down "QuickTime Player X" ignores the "Auto Play" option. Earlier - more powerful - versions of the QuickTime Player (e.g., version 7) do recognize the Auto Play tag. We hope that this functionality will be restored in future versions of the operating system.
Direct QuickTime VR Movie Export. QuickTime VR object movies can now be exported via a single menu command (File > Export > QTVR Movie), instead of having to use the Video Recorder palette. Please note that the former File > Export > Video command has now been removed. This command simply displayed the Video Recorder palette, and duplicates the existing Window > Palettes > Video command.
Streamlined QuickTime Movie Generation. CrystalMaker now uses the latest QuickTime system calls to generate cross-platform movies, without the need to create temporary, resource-based files. This means less clutter on your system, and avoids problems when attempting to delete the temporary files. The new technologies provide a workaround for a system bug which meant that some VR movies were difficult to rotate on "Leopard" and "Snow Leopard".
XYZ File Import/Export. CrystalMaker now supports the ".xyz" file format, with automatic format recognition, allowing seamless drag-and-drop display of data. You can also export in the ".xyz" format, via the File > Export submenu.
Faster Graphics. CrystalMaker now uses highly-optimized graphics transfer to provide faster frame rates when rotating structures with the mouse. For a typical screen, rotating a structure in "mono" is now 25% faster.
Miscellaneous Changes. This version includes numerous subtle enhancements and some bug fixes:
A new edition of theCrystalMaker Setup Guide has been published. This is provided in print form with the full program, and is also available, in PDF format, from the Help menu.
The default frame rate for QuickTime movies has been increased from 6 to 12 frames-per-second.
QuickTime frame rates (fps) and Rotation Movie settings are now saved in the Preferences file.
When exporting a QuickTime VR Movie, or a Rotation Movie, CrystalMaker automatically uses the highest-quality "Full Rendering Mode" graphics.
Database codes are now extracted from AMCSD-derived CIF files, and copied to the Notes pane (and the window title, if appropriate).
Fixed a compiler-related issue that could cause the program to crash when importing text files on Intel Macs. (This problem did not exist on PowerPC machines.)
SHELX files that omit site-occupancy fractions and isotropic temperature factors, can now be read.
Fixed a rare "Singular Matrix" error when calculating new crystals.
A rare, memory-corruption issue, associated with deleting atoms or bonds, has now been resolved. The problem only occurred when a structure had bond specifications with non-zero minimum values.
CIF files with comment ('#') characters in unusual places are now processed correctly. Earlier versions of the program failed to parse CIF files which used the '#' (comment) character in data tags (e.g., the American Mineralogist Crystal Structures Database uses this character as part of its database codes).
Fixed a rare issue in which slow rotations of a structure resulted in trails of unerased pixels left on the screen.
Exported graphics (and video) now show all model elements with the correct degree of transparency. Earlier versions of the software did not explicitly set the alpha channel for exported graphics or video, which could - in rare cases - cause atoms and some lines to appear to be entirely transparent.

New in CrystalMaker 8.2.3 (Jan 4, 2010)

New in CrystalMaker 8.2.2 (Sep 14, 2009)

New in CrystalMaker 8.2.1 (Jul 14, 2009)

New in CrystalMaker 8.2.0 (May 12, 2009)

High-Contrast Red/Blue Stereo. CrystalMaker 8.2 provides even more spectacular 3D imaging, using a new high-contrast rendering model to give crisper, and even more tangible stereo graphics in the "Greyscale" rendering mode.
Colour Red/Blue Stereo. Coloured 3D stereo models can now be viewed "out-of-the-screen" using red/blue spectacles. This is in addition to the bold greyscale and black-and-white red/blue stereo options; simply choose Stereo Red/Blue from the Rendering menu, and leave the colour mode set to Colour.
Please note that when using Red/Blue Colour Stereo, you may wish to edit some of the colours in your plot - specifically, colours with hues close to pure red or pure cyan (since these are cut out by the right-, and left- lenses, respectively). For best results, choose colours with hues that are intermediate between red and cyan, i.e., the colour ranges orange-green and indigo-blue.
Accelerated Background Graphics. CrystalMaker 8.2 uses a highly-efficient mechanism for combining high-resolution background graphics (pictures or gradients) with your structural model, allowing faster manipulation than ever before.
You can drag-and-drop a high-resolution graphics file (in any supported format, including PNG, TIFF and JPEG) into the graphics pane, for use as a background picture. In previous versions of the program, performance could suffer if the background picture was very large. CrystalMaker 8.2 provides performance that is orders of magnitude faster.
Comprehensive New Background Gradients. CrystalMaker 8.2 provides extensive new gradient shading options. Two brand new options - radial and reflected - plus new angle and scaling parameters, give professional-level control to your model display.
The Background pane of the Model Options window now includes slider controls for adjusting gradient angle and scale - options which are available for each of the four new gradient types: Linear, Reflected, Radial and Diamond.
Note that the old "Up" and "Down" options are now replaced by the "Linear" option, which gives you full control over the gradient direction and scale. The old "inwards" and "outwards" options are replaced by the new "Diamond" option, and correspond to a 45° rotation.
Gradients can be scaled and rotated, using the slider controls provided in the Background pane of the Model Options window. In addition, gradient starting- and ending- colours can be chosen independently of the "plain" background colour; the gradient colours can be switched, using a handy new "flip" icon.
Live Model and Rendering Controls. Starting with CrystalMaker 8.2, you can now adjust many Model and Rendering Options settings in real time - including reflectance settings, illumination direction, background shading and much more.
Simply hold down the option/alt key as you click a button or adjust a slider control in the Model Options or Rendering Options windows.
Miscellaneous Changes:
Overview thumbnails can now be removed simply by dragging them outside the Overview pane.
Colour background pictures are now converted to greyscale when switching into the Greyscale rendering mode (Rendering > Greyscale), which is particularly useful when using the new high-contrast greyscale Red/Blue Stereo imaging. When switching back into the Colour rendering mode, the background picture reverts to a full-colour version.
Adding a background picture to an open structure, via drag-and-drop into the Graphics pane, now causes the Background pane of the Model Options window to be updated.
Textboxes with double arrows or lines are now displayed correctly when printed or exported at high resolution. In earlier versions of the program, the arrow/line was drawn passing across any text.
The Remove button in the Symmetry Options dialog is now correctly enabled or disabled, depending on whether or not a GEP row is selected.
In Red/blue stereo and stereo-pair plots, the displayed view direction now bisects the angle between the left- and right-hand images. (Previously, the right-hand image corresponded to the displayed view, with the left-hand image rotated by the stereo-separation angle.)
Black-and-White plots now show dashed-line bonds correctly at all times. In previous versions, the dashes could become obscured if the background colour was not set to pure white.