10 results found Sort:

mir-group
nequip mir-group
143
655
mit
23
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
1,876 commits to main branch, last one about a month ago
JuDFTteam
best-of-atomistic-machine-learning JuDFTteam
38
413
cc-by-sa-4.0
10
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
ai4science awesome-list best-of-list drug-discovery condensed-matter surrogate-models quantum-chemistry molecular-dynamics materials-discovery electronic-structure scientific-computing materials-informatics interatomic-potentials computational-chemistry density-functional-theory atomistic-machine-learning scientific-machine-learning computational-materials-science
Created 2023-06-09
406 commits to main branch, last one 9 days ago
mir-group
allegro mir-group
46
364
mit
21
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
39 commits to main branch, last one about a month ago
atomicarchitects
equiformer_v2 atomicarchitects
31
226
mit
5
[ICLR 2024] 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
16 commits to main branch, last one 5 months ago
atomicarchitects
equiformer atomicarchitects
41
219
mit
6
[ICLR 2023 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
6 commits to master branch, last one 5 months ago
ICAMS
calphy ICAMS
21
73
other
3
A Python library and command line interface for automated free energy calculations
lammps free-energy molecular-dynamics interatomic-potentials free-energy-calculations thermodynamic-calculations
Created 2021-07-16
1,096 commits to main branch, last one 11 days ago
lanl
hippynn lanl
23
72
other
9
python library for atomistic machine learning
library atomistic-models machine-learning graph-neural-networks interatomic-potentials atomistic-machine-learning
Created 2021-11-17
171 commits to development branch, last one about a month ago
uf3
uf3 uf3
23
62
apache-2.0
7
UF3: a python library for generating ultra-fast interatomic potentials
force-fields machine-learning materials-science molecular-dynamics interatomic-potentials
Created 2021-10-01
731 commits to develop branch, last one 2 months ago
basf
mlipx basf
4
62
mit
7
Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside pow...
mlips machine-learning testing-framework materials-informatics interatomic-potentials
Created 2024-10-18
56 commits to main branch, last one 9 days ago
atomind-ai
mlip-arena atomind-ai
2
52
apache-2.0
0
Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
materials molecules machine-learning quantum-chemistry benchmark-framework interatomic-potentials
Created 2024-03-24
172 commits to main branch, last one 21 hours ago