Computes CShM (shape measures) and other geometric indices from crystallographic information files (CIFs), which may contain single or multiple entries, or from COD (Crystallography Open Database) entries.
cod chemistry coordination crystallography cif tau xyz o xyz-files coordination-chemistry tau4 tau5 geometry-index octahedricity cshm continuous-shape-measures crystallography-open-database
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Updated
Mar 23, 2025 - Python