| 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 |
| Qiskit/qiskit-aqua |
553 |
|
6 |
6 |
over 4 years ago |
33 |
September 08, 2021 |
10 |
apache-2.0 |
Python |
| Quantum Algorithms & Applications (**DEPRECATED** since April 2021 - see readme for more info) |
| microsoft/QuantumLibraries |
531 |
|
10 |
16 |
over 2 years ago |
158 |
September 15, 2023 |
72 |
mit |
Q# |
| Q# libraries for the Quantum Development Kit |
| PaddlePaddle/Quantum |
456 |
|
0 |
0 |
almost 3 years ago |
13 |
May 19, 2022 |
21 |
other |
Jupyter Notebook |
| ReactionMechanismGenerator/RMG-Py |
356 |
|
0 |
0 |
about 2 years ago |
0 |
|
50 |
other |
Python |
| Python version of the amazing Reaction Mechanism Generator (RMG). |
| psi4/psi4numpy |
306 |
|
0 |
0 |
over 2 years ago |
0 |
|
16 |
bsd-3-clause |
Jupyter Notebook |
| Combining Psi4 and Numpy for education and development. |
