期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 43, 期 -, 页码 181-185出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S0021889809051929
关键词
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资金
- NSF [0710564]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0710564] Funding Source: National Science Foundation
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.
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