Joint project of SCTMS and ICSD 
31 December 2021

20211231-01SCTMS employees have started a joint project with one of the world's most famous databases on the structure of crystalline substances – Inorganic Crystal Structure Database (ICSD), which is being developed by FIZ Karlsruhe (Germany).

The contract provides for the calculation of topological parameters for all (more than 200 thousand) crystal structures included in the ICSD, and is designed for two years. This is the first project for large-scale topological analysis of inorganic compounds, and ICSD will become the first crystallographic database, in which, for each crystal structure, in addition to standard geometric data (space symmetry group, unit cell parameters, atomic coordinates), will be the information on chemical bonds of various types and topological parameters characterizing the connectivity of the structure as a whole.

“This project is a landmark for us,” comments Prof. V. Blatov, “since ICSD is one of the oldest (created in the 70s of the XX century) and authoritative databases, which is used by thousands of researchers all over the world. We ourselves are long-time users of ICSD, and any of our large-scale studies of the structures of inorganic crystals could not do without accessing this database. The fact that the ICSD management has recognized the need to include topological information in its base means a significant shift in the consciousness of crystallographers – topological methods for the analysis of crystal structures, which we develop in our ToposPro software package and the TopCryst service, are becoming the standard in describing the structure of crystals. Perhaps, inorganic compounds were the last bastion on the road to the recognition of the topological approach (for other classes of chemical substances – organic and coordination – its significance is already generally recognized). Now this bastion has fallen.”