| deepchem/deepchem |
4,876 |
|
4 |
8 |
about 2 years ago |
756 |
December 08, 2023 |
559 |
mit |
Python |
| Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology |
| pyscf/pyscf |
1,061 |
|
0 |
0 |
about 2 years ago |
0 |
|
260 |
apache-2.0 |
Python |
| Python module for quantum chemistry |
| lmmentel/awesome-python-chemistry |
971 |
|
0 |
0 |
over 2 years ago |
0 |
|
2 |
other |
|
| A curated list of Python packages related to chemistry |
| psi4/psi4 |
875 |
|
0 |
0 |
about 2 years ago |
0 |
|
378 |
lgpl-3.0 |
C++ |
| Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python |
| cp2k/cp2k |
722 |
|
0 |
0 |
about 2 years ago |
4 |
March 14, 2022 |
105 |
gpl-2.0 |
Fortran |
| Quantum chemistry and solid state physics software package |
| nwchemgit/nwchem |
442 |
|
0 |
0 |
about 2 years ago |
1 |
August 31, 2022 |
53 |
other |
Fortran |
| NWChem: Open Source High-Performance Computational Chemistry |
| cclib/cclib |
293 |
|
0 |
1 |
about 2 years ago |
8 |
July 26, 2022 |
177 |
bsd-3-clause |
Python |
| Parsers and algorithms for computational chemistry logfiles |
| Quantum-Accelerators/quacc |
253 |
|
0 |
0 |
about 1 month 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. |
| MolSSI/QCEngine |
141 |
|
6 |
6 |
over 2 years ago |
46 |
February 01, 2026 |
53 |
bsd-3-clause |
Python |
| Quantum chemistry program executor and IO standardizer (QCSchema). |
| MolSSI-BSE/basis_set_exchange |
133 |
|
14 |
19 |
over 2 years ago |
44 |
February 19, 2026 |
75 |
bsd-3-clause |
Python |
| A repository for quantum chemistry basis sets |
