materialsproject/pymatgen

FAIR Chemistry's library of machine learning methods for chemistry

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

MDAnalysis is a Python library to analyze molecular dynamics simulations.

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.

The official sources for the RDKit library

Python module for quantum chemistry

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Differentiable, Hardware Accelerated, Molecular Dynamics