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  1. material-screening material-screening Public

    A screening procedure coded in python based on the Raspa2 binary file

    Python 5 1

  2. xe_kr_selectivity_xgb xe_kr_selectivity_xgb Public

    Scripts to train an ML model for Xe/Kr selectivity prediction based on energy descriptors

    Python 4

  3. AmExChall2020 AmExChall2020 Public

    A chatbot to assist people for travel plans (American Express Challenge 2020)

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  4. Forcefield_generation Forcefield_generation Public

    A repository that extracts the forcefield parameters using the raw article data fo UFF/Dreiding

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  5. xe_diffusion_xgb xe_diffusion_xgb Public

    ML model to predict diffusion coefficients

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  6. RASPA2 RASPA2 Public

    Forked from numat/RASPA2

    A mirror of David Dubbeldam's general purpose classical simulation package.

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