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Supplementary data for a paper on the simple generation of machine learning potentials

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Supplementary data for a paper on the simple generation of machine learning potentials

This repository contains supplementary data supporting the findings of the paper:

"Machine learning potentials for complex aqueous systems made simple" Christoph Schran, Fabian L. Thiemann, Patrick Rowe, Erich A. Müller, Ondrej Marsalek, and Angelos Michaelides

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The content of this repository is licensed under the CC-BY-SA-4.0 license. See the file LICENSE for details.

Contents

  • models: All parameters of the C-NNP models for the six aqueous systems studied
  • training-sets: All training sets of the C-NNP models for the six aqueous systems studied

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Supplementary data for a paper on the simple generation of machine learning potentials

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