Our team has developed a free online service for determining the topology of the crystal structure from a CIF file.
The procedure for determining the topology includes the following stages:1. Determining chemical bonds in the crystal structure;
2. Assigning the structure to a chemical class;
3. Determining of the building units of the structure depending on its nature;
4. Simplifying the structure to an underlying net, which contains the connected centers of mass of the building units;
5. Calculating a set of topological indices, which determine the topology of the underlying net;
6. Determining the topology of the underlying net with the database of topological types.
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