15 results found Sort:
- Filter by Primary Language:
- Python (11)
- C++ (1)
- Fortran (1)
- Shell (1)
- +
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
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
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
4,967 commits to main branch, last one a day ago
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Created
2023-02-24
433 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
999 commits to master branch, last one 4 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
17 commits to main branch, last one a day ago
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Created
2023-02-28
8 commits to master branch, last one a day 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
216 commits to main branch, last one 3 days ago
Tinker: Software Tools for Molecular Design
Created
2013-06-23
1,061 commits to release branch, last one 4 days ago
Build neural networks for machine learning force fields with JAX
Created
2022-09-30
150 commits to main branch, last one 5 months ago
MACE-MP models
Created
2024-01-11
16 commits to main branch, last one 28 days ago
train and use graph-based ML models of potential energy surfaces
Created
2023-10-09
267 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 4 months 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
6 commits to main branch, last one a day ago