grimme-lab / xtb

Fortran program package implementing semiempirical extended tight-binding (GFN-xTB) methods for quantum chemistry and atomistic simulations.

cp2k / cp2k

Fortran package for atomistic simulations of solids, liquids, and molecules using DFT, semi-empirical, and force-field methods.

qosf / awesome-quantum-software

Curated list of open-source quantum software projects.

quantumlib / OpenFermion

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

psi4 / psi4

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

JuDFTteam / best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

PennyLaneAI / demos

Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.

PennyLaneAI / pennylane

PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.

atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

OpenQARP / openqarp

Open Quantum Application Research Package

nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry