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  • University of Notre Dame

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  1. Q2MM/q2mm Q2MM/q2mm Public

    Forked from ericchansen/q2mm

    Quantum to Molecular Mechanics (Q2MM)

    Python 26 9

  2. hybrid_optimizer hybrid_optimizer Public

    Jupyter Notebook 1

  3. graeter-group/sith graeter-group/sith Public

    Splitting Intramolecular Tension via Hypertension, a novel method that decomposes the total electronic energy change of a stretched molecule into contributions from individual degrees of freedom.

    Python 2 1