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URL: https://github.com/aiqm

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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 developed and is currently maintained …

Python 542 137
aimnet Public

Atoms In Molecules Neural Network Potential

Python 107 29
ANI1x_datasets Public

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

HTML 67 6
ani-model-zoo Public

5 2

Repositories

Showing 9 of 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 developed and is currently maintained by the Roitberg group.

Python 542 MIT 137 5 7 Updated
torchani-test-docs Public
This is a testing repository for CI scripts of torchani

1 0 0 0 Updated
ANI1x_datasets Public
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

HTML 67 MIT 6 4 0 Updated
Scripts_for_ani2x_jtct_paper Public
Scripts to generate the results from the ANI-2x paper.

Jupyter Notebook 3 1 1 1 Updated
EHM-ML Public

3 0 0 0 Updated
nnp Public
Common tools for PyTorch based neural network potentials

Python 5 MIT 1 0 0 Updated
nnp-test-docs Public
Tesing docs for nnp

1 0 0 0 Updated
ani-model-zoo Public

5 MIT 2 1 0 Updated
aimnet Public
Atoms In Molecules Neural Network Potential

Python 107 MIT 29 4 1 Updated

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