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  1. FEgrow FEgrow Public

    An Open-Source Molecular Builder and Free Energy Preparation Workflow

    Jupyter Notebook 144 25

  2. presto presto Public

    Forked from thomasjamespope/bespokefit_smee

    Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning potential

    Python 23 3

  3. QUBEKit QUBEKit Public

    Forked from qubekit/QUBEKit

    Quantum Mechanical Bespoke Force Field Derivation Toolkit

    Python 15 6

  4. nagl-mbis nagl-mbis Public

    Forked from bismuthadams1/nagl-mbis

    Testing out GCNN for charge prediction

    Python 12 1

  5. QUBEKit-legacy QUBEKit-legacy Public

    Development version of QuBeKit force field derivation software

    Python 5 1

  6. QUBE-SOMD-paper QUBE-SOMD-paper Public

    Jupyter Notebook 4 3

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