The electronic structure package for quantum computers.
Density-functional toolkit
Main repository for QMCPACK, an open-source production level many-body a...
Quantum circuits for simulations of quantum chemistry and materials.
Directory of Fortran codes on GitHub, arranged by topic
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Plane wave density functional theory using Julia programming language
OpenFermion plugin to interface with the electronic structure package Py...
Molecular Orbital PACkage
OpenFermion plugin to interface with the electronic structure package Psi4.
Materials Learning Algorithms. A framework for machine learning material...
do a simple closed shell Hartree-Fock using McMurchie-Davidson to comput...
Python library to compute different properties of quantum tight binding ...
Simulation of quantum systems on a lattice
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDH...