| lammps/lammps |
1,944 |
|
0 |
1 |
about 2 years ago |
10 |
October 13, 2022 |
88 |
gpl-2.0 |
C++ |
| Public development project of the LAMMPS MD software package |
| deepmodeling/deepmd-kit |
1,303 |
|
0 |
2 |
about 2 years ago |
44 |
October 27, 2023 |
44 |
lgpl-3.0 |
C++ |
| A deep learning package for many-body potential energy representation and molecular dynamics |
| openmm/openmm |
1,301 |
|
0 |
24 |
about 2 years ago |
4 |
March 02, 2022 |
438 |
|
C++ |
| OpenMM is a toolkit for molecular simulation using high performance GPU code. |
| MDAnalysis/mdanalysis |
1,154 |
|
45 |
111 |
about 2 years ago |
48 |
December 02, 2023 |
453 |
other |
Python |
| MDAnalysis is a Python library to analyze molecular dynamics simulations. |
| FoldingAtHome/coronavirus |
1,108 |
|
0 |
0 |
over 5 years ago |
0 |
|
12 |
|
Python |
| Folding@home COVID-19 efforts |
| lmmentel/awesome-python-chemistry |
971 |
|
0 |
0 |
over 2 years ago |
0 |
|
2 |
other |
|
| A curated list of Python packages related to chemistry |
| atomistic-machine-learning/schnetpack |
688 |
|
1 |
3 |
about 2 years ago |
10 |
September 29, 2023 |
3 |
other |
Python |
| SchNetPack - Deep Neural Networks for Atomistic Systems |
| QEF/q-e |
524 |
|
0 |
0 |
over 2 years ago |
5 |
July 28, 2022 |
0 |
gpl-2.0 |
Fortran |
| Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead. |
| mdtraj/mdtraj |
519 |
|
0 |
7 |
about 2 years ago |
5 |
September 13, 2022 |
71 |
lgpl-2.1 |
C |
| An open library for the analysis of molecular dynamics trajectories |
| mir-group/nequip |
478 |
|
0 |
0 |
over 2 years ago |
2 |
June 21, 2022 |
17 |
mit |
Python |
| NequIP is a code for building E(3)-equivariant interatomic potentials |
