Search Packages

frac-to-cart-coordinates

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

rdfpy

rdfpy is a Python package for computing 2D and 3D radial distribution functions.

polypy

Molecular Dynamics analysis

fermisoftness

A script for calculating Fermi-Softness.

panthera

Package for calculating thermochemistry with anharmonic corrections