Solid State Chemistry Python Packages

cristma

CrIStMa — Crystallographic Infrastructure for Structures and Materials. Beta · Python 3.11+ · NumPy-only scientific library.

rdfpy

A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).

frac-to-cart-coordinates

A lightweight Python package for converting between fractional and Cartesian coordinates, supporting both forward and inverse transformations.

polypy

polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories

fermisoftness

A script for calculating Fermi-Softness.

panthera

Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.