ISAACS-interactive structure analysis of amorphous and crystalline systems

Sébastien Le Roux, Valeri Petkov

Research output: Contribution to journalArticlepeer-review

213 Scopus citations


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 languageEnglish
Pages (from-to)181-185
Number of pages5
JournalJournal of Applied Crystallography
Issue number1
StatePublished - 2010


  • 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


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