tau5

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radi0sus / cshm-cc

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

Updated May 31, 2026
Python

radi0sus / tau-calc

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Calculates the geometry indices tau_4, tau_5 and O and shape measures (CShM) from crystallographic information file (CIF)

chemistry coordination crystallography cif xyz xyz-files coordination-chemistry tau4 tau5 geometry-index octahedricity cshm continuous-shape-measures

Updated Mar 21, 2025
Python

radi0sus / advanced_cshm-cc

Star

Computes CShM (shape measures) and other geometric indices from crystallographic information files (CIFs) or xyz files, which may contain single or multiple entries.

javascript chemistry coordination crystallography cif tau xyz o xyz-files coordination-chemistry tau4 tau5 geometry-index octahedricity cshm continuous-shape-measures

Updated Jun 1, 2026
JavaScript

radi0sus / advanced_xyz2tab

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Convert XYZ data to bond lengths & angles, calculate contacts, planes, dihedral angles, ring parameters, CShM, VdW-Volume and area, several molecular radii & diffusion coefficients, and print tables

Updated Aug 19, 2026
JavaScript

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