I.S.A.A.C.S. 2.6

Computes structural characteristics of 3D atomic models
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I.S.A.A.C.S. is a unique suite of tools that computes structural characteristics of 3D atomic models for crystalline and amorphous systems.

Several structrural characteristics may be computed by I.S.A.A.C.S. inclusing radial distribution functions, atomic coordination numbers, model free volume and density, bond angle distributions, rings statistics, spherical harmonic invariants and bond valence sums.

I.S.A.A.C.S is run via a graphical interface allowing the user to input data in an intuitive way and easily visualize/save the computed characteristics.

Main features:

  • Radial Distribution Functions RDF (x-ray and neutron):
  • Neutrons and X-rays total RDFs
  • Partial RDFs
  • Bhatia-Thornton RDFs
  • Simulation of neutron and X-ray scattering Structure Factors:
  • Total structure factors S(q)
  • Partial S(q):
  • Faber-Ziman partial S(q)
  • Ashcroft-Langreth partial S(q)
  • Bhatia-Thornton partial S(q)
  • Bond properties:
  • Coordination numbers
  • Structural environments distribution
  • Bond lengths distribution for the first coordination sphere
  • Angles distribution:
  • Bond angles distribution
  • Diehdral angles distribution
  • Ring statistics analysis:
  • Choice on the chemical species used to initiate the search.
  • Possibilty to look only for ABAB rings.
  • Choice on the nature of the rings to look for:
  • All closed paths in the box
  • King's shortest path rings
  • Guttman's shortest path rings
  • primitive ring
  • strong rings.
  • Spherical harmonics as local order parameter:
  • Average for each chemical species
  • Average for a user-specified structural environment
  • Bond valence:
  • Average for each chemical species
  • Average for a user-specified structural environment
  • Mean Square Displacement MSD:
  • Atomic species MSD
  • Directional MSD (x, y, z, xy, xz, yz)
  • Drift of the center of mass

last updated on:
July 18th, 2013, 10:06 GMT
file size:
7.5 MB
license type:
developed by:
Sebastien Le Roux
operating system(s):
Mac OS X 10.5 or later
binary format:
Universal Binary
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