METHOD OF RANDOM CRYSTAL STRUCTURE GENERATION USING A DATABASE OF PERIODIC NETWORKS

摘要

FIELD: chemistry; data processing.SUBSTANCE: invention relates to generation of crystalline structures. Disclosed is a computer-implemented method of generating a crystalline structure of a chemical compound, using a database of periodic grids, comprising steps of: generating periodic meshes database containing information on symmetry groups, which describe maximum possible symmetries of grid structures and information on structural connectivity of meshes; meshes included in the database are obtained in several ways: by importing data from known periodic meshes databases; simplification of existing structures of chemical substances by replacing structural units in them in units of simplified mesh, which coincide with centers of gravity of structural units, and subsequent removal of 0-, 1- and 2-coordinated nodes of simplified mesh; generating subgrids and over-grids from available periodic grids by removing or adding new ribs therefrom; classifying periodic meshes based on topological types, determined by unique sets of topological indices, in part of coordination sequences, dot and vertex symbols of independent grid nodes; generating in the periodic grids database a table which stores information on different types of atoms and a list of preferred coordination numbers of atoms, determined based on available experimental information on the structure of chemical compounds; generating, on the basis of the periodic mesh database, a database of periodic mesh derivatives as follows: selecting a subgroup Gsub corresponding to the spatial symmetry group G of the initial periodic mesh and generating a new periodic mesh having a lower symmetry Gsub, provided that positions of nodes of new grid coincide with positions of nodes of initial grid, however, in nodes of new grid, which have become non-equivalent due to lowering of symmetry, atoms of different types are placed; recording into the data base of periodic mesh data the data of the new mesh characterizing: maximum symmetry for the new mesh, list of positions of symmetrically independent atoms, specifically mesh nodes, and a list of symmetrically independent links, mesh edges.EFFECT: technical result consists in generation of new periodic grids, having lower symmetry.1 cl, 6 dwg