abacusmodeling/abacus-develop

Quantum chemistry and solid state physics software package

Domain specific library for electronic structure calculations

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

Density-functional toolkit

DFTB+ general package for performing fast atomistic simulations

Molecular Orbital PACkage

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

DFT-FE: Real-space DFT calculations using Finite Elements

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