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Integration:  dvc git
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ZnTrack zincware

Machine Learning Potentials trained on the ANI1 Dataset

This repository contains Machine Learning Models (MLPs) fitted to the ANI1 Dataset. For more information on the dataset have a look at the Paper: Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg. ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost. Chemical Science, 2017, DOI: 10.1039/C6SC05720A

This repository uses ZnTrack for data and workflow management and IPSuite for the MLP training process.

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