google-deepmind/ferminet

SchNetPack - Deep Neural Networks for Atomistic Systems

Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

Machine learning algorithms for many-body quantum systems

FAIR Chemistry's library of machine learning methods for chemistry

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

Python module for quantum chemistry

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

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

NequIP is a code for building E(3)-equivariant interatomic potentials