quantumlib / OpenFermion

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

JuDFTteam / best-of-atomistic-machine-learning

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

nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry

JuliaMolSim / DFTK.jl

Density-functional toolkit

ZhuochengLu / WannierNLQG

WannierNLQG is a Julia package for nonlinear responses and quantum-geometric quantities from Wannier tight-binding models.