| Awesome Python Chemistry | A curated list of awesome Python frameworks, libraries, software and resources related to Chemistry. | https://github.com/lmmentel/awesome-python-chemistry |
| Awesome-quantum-software | - | https://github.com/qosf/awesome-quantum-software |
| cclib | cclib is a Python library that provides parsers for output files of computational chemistry packages. | https://github.com/cclib/cclib |
| DeepChem | DeepChem aims to provide a high quality open-source toolchain that democratizes the use of deep-learning in drug discovery, materials science, quantum chemistry, and biology. | https://github.com/deepchem/deepchem |
| DeepQMC | DeepQMC implements variational quantum Monte Carlo for electrons in molecules, using deep neural networks written in PyTorch as trial wave functions. | https://github.com/deepqmc/deepqmc |
| ML4Chem | ML4Chem is a package to deploy machine learning for chemistry and materials science. | https://github.com/muammar/ml4chem |
| NWChem | Open Source High-Performance Computational Chemistr | https://github.com/nwchemgit/nwchem |
| OpenFermion | OpenFermion is an open source library for compiling and analyzing quantum algorithms to simulate fermionic systems, including quantum chemistry. | https://github.com/quantumlib/OpenFermion |
| PennyLane | - | https://github.com/PennyLaneAI/pennylane |
| psi4 | Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of molecular properties. | https://github.com/psi4/psi4 |
| QMCPACK | QMCPACK is an open-source production-level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, 2D nanomaterials and solids. | https://github.com/QMCPACK/qmcpack |
| QML: Quantum Machine Learning | - | https://github.com/PennyLaneAI/qml |
| SchNetPack | SchNetPack aims to provide accessible atomistic neural networks that can be trained and applied out-of-the-box, while still being extensible to custom atomistic architectures. | https://github.com/atomistic-machine-learning/schnetpack |
| Torchani | Accurate Neural Network Potential on PyTorch | https://github.com/aiqm/torchani |