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  1. MLFF_training MLFF_training Public

    This is a repo that has a collection of codes to parse and train QM data for MLFF training

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    A notebook to facilitate the teaching of the use of Group theory and symmetry to predict IR bands.

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    A few scripts developed to facilitate research for those that use Gaussian 09

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    Repo contains code used in the automated exploration of Frustrated Lewis Pairs

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    This repo serves as a way to randomly dope Crystal Structures with anions and balance charge with removal of cations.

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    An automated and interoperable manager for computational chemistry workflows.

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