tblite/tblite

Semiempirical Extended Tight-Binding Program Package

Quantum chemistry program executor and IO standardizer (QCSchema).

An open-source Python package for creating fast and accurate interatomic potentials.

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

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

SchNetPack - Deep Neural Networks for Atomistic Systems

Skala exchange-correlation functional

Domain specific library for electronic structure calculations

NWChem: Open Source High-Performance Computational Chemistry