CederGroupHub/smol

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

atomate2 is a library of computational materials science workflows

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

Open-source library for analyzing the results produced by ABINIT

A Python library and command line interface for automated free energy calculations

A python library for calculating materials properties from the PES

Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

An open-source Python package for creating fast and accurate interatomic potentials.