| 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 |
| 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 |
| torchmd/torchmd |
465 |
|
0 |
1 |
about 2 years ago |
5 |
July 17, 2023 |
10 |
mit |
Python |
| End-To-End Molecular Dynamics (MD) Engine using PyTorch |
| atomicarchitects/equiformer_v2 |
318 |
|
0 |
0 |
about 1 year ago |
0 |
|
7 |
mit |
Python |
| [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations |
| brucefan1983/GPUMD |
273 |
|
0 |
0 |
about 2 years ago |
0 |
|
18 |
gpl-3.0 |
Cuda |
| Graphics Processing Units Molecular Dynamics |
| jparkhill/TensorMol |
190 |
|
0 |
0 |
about 8 years ago |
1 |
November 08, 2017 |
16 |
gpl-3.0 |
Python |
| Tensorflow + Molecules = TensorMol |
| mir-group/allegro |
169 |
|
0 |
0 |
almost 3 years ago |
12 |
December 23, 2025 |
0 |
mit |
Python |
| Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials |
| stefanch/sGDML |
124 |
|
0 |
0 |
over 2 years ago |
0 |
|
10 |
mit |
Python |
| sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model |
| Thinklab-SJTU/awesome-molecular-docking |
66 |
|
0 |
0 |
about 3 years ago |
0 |
|
0 |
mit |
|
| We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks. |
| openmm/NNPOps |
60 |
|
0 |
0 |
over 2 years ago |
1 |
March 15, 2022 |
24 |
other |
C++ |
| High-performance operations for neural network potentials |
