Determining crystal structure topology with 
16 June 2020

20200615-03Our 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.

Do you want to determine the topology of your crystal online right now? Come on

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