Cosymlib: a Python library for continuous symmetry measures

Institut de Química Teòrica i Computacional – Universitat de Barcelona (IQTCUB)

Cosymlib is a python library for computing continuous symmetry & shape measures (CSMs & CShMs). Although its main aim is to provide simple and ready-to-use tools for the analysis of the symmetry & shape of molecules, many of the procedures contained in Cosymlib can be easily applied to any finite geometrical object defined by a set of vertices or a by mass distribution function.

The basic tasks included in the current version of Cosymlib are:

1. Molecular structure analysis
   • Calculation of Continuous Shape Measures (CShMs)
   • Calculation of Continuous Symmetry Measures (CSMs)
   • Calculation of Continuous Chirality Measures (CCMs)
2. Electronic structure analysis
   • Pseudosymmetry analysis of molecular orbitals & wavefunctions
   • Continuous Symmetry & Chirality Measures for the molecular electron density