15 results found Sort:

143
681
mit
23
NequIP is a code for building E(3)-equivariant interatomic potentials
Created 2021-03-15
1,876 commits to main branch, last one 2 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 2 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
4,965 commits to main branch, last one 3 days 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 29 days 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 2 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
216 commits to main branch, last one a day ago
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135
other
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Tinker: Software Tools for Molecular Design
Created 2013-06-23
1,061 commits to release branch, last one 3 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
train and use graph-based ML models of potential energy surfaces
Created 2023-10-09
267 commits to main branch, last one 4 days ago
MACE-MP models
Created 2024-01-11
16 commits to main branch, last one 26 days ago
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63
apache-2.0
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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
5 commits to main branch, last one about a month ago