Abstract
ISAACS (interactive structure analysis of amorphous and crystalline systems) is a cross-platform program developed to analyze the structural characteristics of three-dimensional structure models built by computer simulations. The models may have any degree of periodicity (i.e. crystallinity) and local symmetry. The following structural information is computed from the models: total and partial radial distribution functions and structure factors for X-ray or neutron scattering, coordination numbers, bond-angle and near atomic neighbor distributions, bond-valence sums, ring statistics, and spherical harmonics invariants. The information may be visualized conveniently and stored for further use.
| Original language | English |
|---|---|
| Pages (from-to) | 181-185 |
| Number of pages | 5 |
| Journal | Journal of Applied Crystallography |
| Volume | 43 |
| Issue number | 1 |
| DOIs | |
| State | Published - 2010 |
Keywords
- Bond valence
- C programming language
- Fortran90
- GTK
- Glasses
- Neutron diffraction/scattering
- Neutron structure factors
- Radial distribution functions
- Ring statistics
- Spherical harmonics
- X-ray diffraction/scattering
- X-ray structure factors