It becomes possible to determine the crystal structure topology with the help of the program
Samara Polytech chemists have developed an automated service based on a set of computer programs and electronic databases ToposPro - TopCryst.Find_Topology. This service allows to classify the crystal structure online with the use of experimental data, and to assign it to one of the known topological types.
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 to conduct 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.
(SCTMS) - Samara Center for Theoretical Materials Science (SCTMS) was organized in 2013; the center has been operating on the basis of Samara Polytech since 2018. Among the directions of SCTMS work are the software development for new materials modeling and intelligent analysis of experimental data; development of a new generation of electronic databases for heuristic prediction of the physical properties of solids; development of an expert system for the effective search for materials with specified properties; organization of a computer center for solids calculation by quantum mechanical methods; organization of schools, workshops, seminars on theoretical materials science.
Samara Polytech as a flagship university offers a wide range of education and research programs and aims at development and transfer of high-quality and practically-oriented knowledge. The university has an established reputation in technical developments and focuses on quality education, scientific and pragmatic research, combining theory and practice in the leading regional businesses and enterprises. Education is conducted in 30 integrated groups of specialties and areas of training (about 200 degree programs including bachelor, master programs and 55 PhD programs) such as oil and gas, chemistry and petrochemistry, mechanics and energy, transportation, food production, defense, IT, mechanical and automotive engineering, engineering systems administration and automation, material science and metallurgy, biotechnology, industrial ecology, architecture, civil engineering and design, etc.