Project Name | Stars | Downloads | Repos Using This | Packages Using This | Most Recent Commit | Total Releases | Latest Release | Open Issues | License | Language |
---|---|---|---|---|---|---|---|---|---|---|
Deepchem | 4,876 | 4 | 8 | 3 months ago | 756 | December 08, 2023 | 559 | mit | Python | |
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology | ||||||||||
Pyscf | 1,061 | 3 months ago | 260 | apache-2.0 | Python | |||||
Python module for quantum chemistry | ||||||||||
Awesome Python Chemistry | 971 | 4 months ago | 2 | other | ||||||
A curated list of Python packages related to chemistry | ||||||||||
Psi4 | 875 | 4 months ago | 378 | lgpl-3.0 | C++ | |||||
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python | ||||||||||
Cp2k | 722 | 3 months ago | 4 | March 14, 2022 | 105 | gpl-2.0 | Fortran | |||
Quantum chemistry and solid state physics software package | ||||||||||
Nwchem | 442 | 4 months ago | 1 | August 31, 2022 | 53 | other | Fortran | |||
NWChem: Open Source High-Performance Computational Chemistry | ||||||||||
Cclib | 293 | 1 | 4 months ago | 8 | July 26, 2022 | 177 | bsd-3-clause | Python | ||
Parsers and algorithms for computational chemistry logfiles | ||||||||||
Qcengine | 141 | 3 | 4 | 6 months ago | 40 | October 31, 2023 | 53 | bsd-3-clause | Python | |
Quantum chemistry program executor and IO standardizer (QCSchema). | ||||||||||
Quacc | 139 | a day ago | 27 | December 04, 2023 | 30 | bsd-3-clause | Python | |||
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era. | ||||||||||
Basis_set_exchange | 133 | 1 | 8 | 4 months ago | 41 | May 16, 2023 | 75 | bsd-3-clause | Python | |
A repository for quantum chemistry basis sets |