ReactionMechanismGenerator/RMG-Py

Chemical kinetics, thermodynamics, and transport tool suite

⚗ A package useful for chemistry written in Python

Message Passing Neural Networks for Molecule Property Prediction

Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.

FAIR Chemistry's library of machine learning methods for chemistry

The official sources for the RDKit library

The Chemistry Development Kit

NWChem: Open Source High-Performance Computational Chemistry

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.