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9 repositories

torchani
Public
TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally d…
deep-learning neural-network quantum-mechanics
deep-learning neural-network quantum-mechanics pytorch molecular-simulation quantum-chemistry force-field
Python
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MIT License
•137•542•5•7•Updated Mar 4, 2026Mar 4, 2026
torchani-test-docs
Public
This is a testing repository for CI scripts of torchani
0•1•0•0•Updated Aug 21, 2023Aug 21, 2023
ANI1x_datasets
Public
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
HTML
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MIT License
•6•67•4•0•Updated Apr 11, 2022Apr 11, 2022
Scripts_for_ani2x_jtct_paper
Public
Scripts to generate the results from the ANI-2x paper.
Jupyter Notebook
•1•3•1•1•Updated Apr 19, 2021Apr 19, 2021
EHM-ML
Public
0•3•0•0•Updated Apr 15, 2021Apr 15, 2021
nnp
Public
Common tools for PyTorch based neural network potentials
Python
•
MIT License
•1•5•0•0•Updated Jun 17, 2020Jun 17, 2020
nnp-test-docs
Public
Tesing docs for nnp
0•1•0•0•Updated Jun 17, 2020Jun 17, 2020
ani-model-zoo
Public
MIT License
•2•5•1•0•Updated Jun 11, 2020Jun 11, 2020
aimnet
Public
Atoms In Molecules Neural Network Potential
deep-learning neural-network chemistry
deep-learning neural-network chemistry quantum-mechanics molecular-dynamics molecular-simulation quantum-chemistry molecular-modeling
Python
•
MIT License
•29•107•4•1•Updated Nov 21, 2019Nov 21, 2019

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AIQM

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All

9 repositories

torchani

torchani-test-docs

ANI1x_datasets

Scripts_for_ani2x_jtct_paper

EHM-ML

nnp

nnp-test-docs

ani-model-zoo

aimnet

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Repositories list

9 repositories