15 results found Sort:

143
658
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 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
62
133
other
27
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
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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 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