10 results found Sort:
NequIP is a code for building E(3)-equivariant interatomic potentials
Created
2021-03-15
1,876 commits to main branch, last one 3 months ago
🏆 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
414 commits to main branch, last one 15 days ago
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Created
2022-02-06
39 commits to main branch, last one 3 months ago
[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
17 commits to main branch, last one 7 days ago
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Created
2023-02-28
8 commits to master branch, last one 7 days ago
A Python library and command line interface for automated free energy calculations
Created
2021-07-16
1,096 commits to main branch, last one 2 months ago
python library for atomistic machine learning
Created
2021-11-17
172 commits to development branch, last one 27 days ago
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...
Created
2024-10-18
63 commits to main branch, last one 4 days ago
UF3: a python library for generating ultra-fast interatomic potentials
Created
2021-10-01
731 commits to develop branch, last one 4 months ago
Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics
Created
2024-03-24
205 commits to main branch, last one 17 days ago