Рrogram package for geometric and topological analysis of periodic structures (crystals, networks, tilings). The ToposPro software includes a database management system and a number of application programs and procedures, many of which implement unique crystal structure analysis algorithms.
Script for determining the topology of the crystal structure from the CIF file. The procedure for determining the topology includes the detection of chemical bonds in the crystal structure, the identification of the structure belonging to one of the chemical classes with the fixation of building units, the simplification of the structure to the base grid, the calculation of a set of topological indices, and the determination of the topology of the base grid from the base of topological types.
Script for determining the degree of oxidation for metal atoms in an oxygen environment according to the CIF file. The procedure for calculating the degree of oxidation is based on a predictive scheme detailed in the article. The position of an atom in the periodic system and the geometric characteristics of its Voronoi polyhedron in the crystal structure are used as descriptors.
Script for determining the migration map of working ions from CIF and POSCAR files. The path search procedure based on analysis of distances between nearest neighbors and the crystallographic symmetry of atomic positions.