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Infrastructure to implement and train NNPs

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modelforge

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This package is centered around the implementation and infrastructure to train, create, optimize and store neural network potentials (NNPs) effectively. Datasets will be provided to enable accurate training and validation of the neural network structures. The technical roadmap for the modelforge package is outlined in the wiki.

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Copyright (c) 2023, Choderalab

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Project based on the Computational Molecular Science Python Cookiecutter version 1.1.

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  • Python 79.7%
  • Jupyter Notebook 20.3%