| 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 |
| CalebBell/thermo |
517 |
|
3 |
12 |
over 2 years ago |
59 |
September 17, 2023 |
8 |
mit |
Python |
| Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL) |
| ITensor/ITensor |
347 |
|
0 |
0 |
over 2 years ago |
0 |
|
85 |
apache-2.0 |
C++ |
| A C++ library for efficient tensor network calculations |
| ECSIM/opem |
227 |
|
1 |
0 |
6 months ago |
13 |
June 30, 2021 |
10 |
mit |
Python |
| OPEM (Open Source PEM Fuel Cell Simulation Tool) |
| sigma-py/orthopy |
179 |
|
4 |
3 |
about 2 years ago |
49 |
July 22, 2023 |
8 |
|
|
| :triangular_ruler: Orthogonal polynomials in all shapes and sizes. |
| chemlab/chemlab |
173 |
|
0 |
0 |
over 8 years ago |
5 |
October 25, 2016 |
11 |
gpl-3.0 |
Python |
| The chemistry library you were waiting for |
| MasterAI-EAM/Darwin |
97 |
|
0 |
0 |
over 2 years ago |
0 |
|
1 |
other |
Jupyter Notebook |
| An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science. |
| FermiQC/Fermi.jl |
92 |
|
0 |
0 |
over 3 years ago |
0 |
|
14 |
mit |
Julia |
| Fermi quantum chemistry program |
| materialsproject/matbench |
88 |
|
0 |
2 |
about 2 years ago |
5 |
July 27, 2022 |
37 |
mit |
Python |
| Matbench: Benchmarks for materials science property prediction |
