Employees of the Samara Center for Theoretical Materials Science (SCTMS) of Samara Polytech have developed a free automated service for determining the topology- TopCryst.Find_Topology. It allows conducting complex analysis and classification of the crystal structure online. The program was recently registered with Rospatent.
“With the help of topological methods, chemists describe and predict the ways of chemical objects linking (atoms, molecules, clusters) into more complex architectures,” explains the director of SCTMS, professor Vladislav Blatov.
“The service TopCryst.Find_Topology (https://topcryst.com), developed by us, is designed to help the scientific community in describing topological characteristics and classifying both predicted or newly synthesized substances, and those already known”.
The procedure for determining the TopCryst topology includes the following fully automated stages of analysis: determination of chemical bonds in the crystal structure; relation of the structure to one of the chemical classes; determination of building units of the structure depending on its nature; simplifying the structure to a base net containing the associated centers of gravity of building units; computation of a set of topological indices defining the base net topology; determination of the base net topology based on the base of topological types (TTD collection), which is also being developed at SCTMS.