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37 followers · 40 following
  • University of Edinburgh
  • United Kingdom

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Achievement: Pair ExtraordinaireAchievement: QuickdrawAchievement: YOLOAchievement: StarstruckAchievement: Pull Sharkx2

Achievements

Achievement: Pair ExtraordinaireAchievement: QuickdrawAchievement: YOLOAchievement: StarstruckAchievement: Pull Sharkx2

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  1. michellab/PyXDM michellab/PyXDM Public

    Python package for calculating XDM (Exchange-hole Dipole Moment) multipole moments using multiple atoms-in-molecules (AIM) partitioning schemes.

    Python 2

  2. ParaMol ParaMol Public

    A Package for Parametrization of Molecular Mechanics Force Fields

    Python 32 4

  3. michellab/emle-bespoke michellab/emle-bespoke Public

    A package for training and patching EMLE models, with routines for fitting LJ parameters.

    Python 5

  4. michellab/fes-ml michellab/fes-ml Public

    Hybrid ML/MM free energy simulations.

    Python 5