continuous-shape-measures

Here are 3 public repositories matching this topic...

HenriqueCSJ / q-shape

A publication-quality web-based tool for analyzing coordination geometry in metal complexes using Continuous Shape Measures (CShM).

shape-analysis coordination-chemistry cshm continuous-shape-measures molecular-geometry coordination-geometry

Updated Feb 5, 2026
JavaScript

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 Dec 12, 2025
Python

radi0sus / tau-calc

Star

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

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