grimme-lab/dxtb

an interface to semi-empirical quantum chemistry methods implemented with pytorch

SchNetPack - Deep Neural Networks for Atomistic Systems

PySCF with auto-differentiation

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

ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

A high-performance toolkit for quantum and classical chemistry calculations.

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

FAIR Chemistry's library of machine learning methods for chemistry