deepqmc/deepqmc

An implementation of the Fermionic Neural Network for ab-initio 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

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

A deep learning package for many-body potential energy representation and molecular dynamics

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

QUICK: A GPU-enabled ab intio quantum chemistry software package

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

Python module for quantum chemistry

Molecular Orbital PACkage