PyRank

Abinitio Simulations Python Packages

Python packages with the GitHub topic abinitio-simulations. Sorted by relevance, with stars and monthly downloads.
pzarabadip
aiida-orca

AiiDA-Orca plugin

786 7 4
ftherrien
vaspgibbs

A simple way to calculate Gibbs free energy from Vasp calculations

352 61 8
tilde-lab
pycrystal

Utilities for ab initio modeling suite CRYSTAL

352 11 1