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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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