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NequIP is a code for building E(3)-equivariant interatomic potentials
Created
2021-03-15
1,876 commits to main branch, last one about a month 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 about a month ago
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Created
2017-04-01
4,957 commits to main branch, last one 10 days ago
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Created
2023-02-24
431 commits to main branch, last one about a month ago
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Created
2016-12-01
990 commits to master branch, last one 18 days 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
16 commits to main branch, last one 5 months ago
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Created
2023-02-28
6 commits to master branch, last one 5 months ago
Tinker: Software Tools for Molecular Design
Created
2013-06-23
1,053 commits to release branch, last one 29 days ago
List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning
Created
2024-04-10
208 commits to main branch, last one 9 days ago
Build neural networks for machine learning force fields with JAX
Created
2022-09-30
150 commits to main branch, last one 4 months ago
train and use graph-based ML models of potential energy surfaces
Created
2023-10-09
248 commits to main branch, last one 6 days ago
UF3: a python library for generating ultra-fast interatomic potentials
Created
2021-10-01
731 commits to develop branch, last one 2 months ago
MACE-MP models
Created
2024-01-11
14 commits to main branch, last one about a month ago
Tinker9: Next Generation of Tinker with GPU Support
Created
2019-05-13
1,958 commits to master branch, last one about a year ago
[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
Created
2024-07-22
5 commits to main branch, last one 9 days ago