12 results found Sort:

mir-group
nequip mir-group
123
540
mit
21
NequIP is a code for building E(3)-equivariant interatomic potentials
pytorch force-fields deep-learning drug-discovery machine-learning materials-science molecular-dynamics atomistic-simulations interatomic-potentials computational-chemistry
Created 2021-03-15
1,840 commits to main branch, last one 21 days ago
openforcefield
openff-toolkit openforcefield
87
298
mit
40
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
amber openmm forcefield force-fields molecular-dynamics molecular-mechanics smirnoff-force-field nsf-grant-che-1738979 forcefield-parameterization open-force-field-consortium chemical-environment-perception
Created 2017-04-01
4,878 commits to main branch, last one a day ago
mir-group
allegro mir-group
43
288
mit
20
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
pytorch force-fields deep-learning drug-discovery machine-learning materials-science molecular-dynamics atomistic-simulations interatomic-potentials computational-chemistry
Created 2022-02-06
38 commits to main branch, last one about a year ago
jewettaij
moltemplate jewettaij
93
241
mit
15
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
opls amber lammps lammps-data lammps-tool force-fields open-science molecule-editor molecule-builder molecular-dynamics lammps-script-creator coarse-grained-molecular-dynamics
Created 2016-12-01
947 commits to master branch, last one 2 months ago
CederGroupHub
chgnet CederGroupHub
49
204
other
4
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
force-fields charge-transport machine-learning charge-distribution atomistic-simulations graph-neural-networks computational-materials-science
Created 2023-02-24
394 commits to main branch, last one 12 days ago
atomicarchitects
equiformer atomicarchitects
34
177
mit
5
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
e3nn pytorch force-fields deep-learning ai-for-science drug-discovery catalyst-design machine-learning materials-science molecular-dynamics graph-neural-networks interatomic-potentials computational-chemistry geometric-deep-learning equivariant-neural-networks equivariant-graph-neural-network
Created 2023-02-28
3 commits to master branch, last one 11 months ago
atomicarchitects
equiformer_v2 atomicarchitects
21
153
mit
4
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
e3nn pytorch force-fields deep-learning ai-for-science drug-discovery catalyst-design machine-learning materials-science molecular-dynamics computational-physics graph-neural-networks interatomic-potentials computational-chemistry geometric-deep-learning equivariant-neural-networks equivariant-graph-neural-network
Created 2023-06-21
12 commits to main branch, last one 24 days ago
TinkerTools
tinker TinkerTools
60
124
other
28
Tinker: Software Tools for Molecular Design
force-fields molecular-dynamics molecular-modeling molecular-mechanics biomolecular-simulation
Created 2013-06-23
1,032 commits to release branch, last one 13 days ago
uf3
uf3 uf3
20
57
apache-2.0
6
UF3: a python library for generating ultra-fast interatomic potentials
force-fields machine-learning materials-science molecular-dynamics interatomic-potentials
Created 2021-10-01
673 commits to develop branch, last one 25 days ago
thorben-frank
mlff thorben-frank
12
53
mit
7
Build neural networks for machine learning force fields with JAX
force-fields deep-learning machine-learning molecular-dynamics
Created 2022-09-30
131 commits to main branch, last one 4 months ago
TinkerTools
tinker9 TinkerTools
25
48
other
8
Tinker9: Next Generation of Tinker with GPU Support
force-fields gpu-computing molecular-dynamics molecular-modeling molecular-mechanics biomolecular-simulation
Created 2019-05-13
1,958 commits to master branch, last one 6 months ago
ACEsuit
mace-mp ACEsuit
3
26
mit
9
MACE-MP models
chemistry force-fields machine-learning foundation-models materials-science molecular-dynamics materials-informatics
Created 2024-01-11
10 commits to main branch, last one about a month ago