ChemistryAtlas Code
psi4/psi4
Quantum chemistry and simulationGitHubsource codec-plus-pluschemistrycomputational-chemistryphysicspythonquantum-chemistry
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Why it is useful: Quantum chemistry and simulation repository for chemistry, cheminformatics, molecular ML, simulation, synthesis, or drug discovery workflows.
GitHub signals: 1181 stars, 504 forks, primary language: C++.
Homepage: http://psicode.org
Citation: GitHub repository: psi4/psi4