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  1. HBrHCl-ML-PES HBrHCl-ML-PES Public

    Training Sets for the Machine-Learned Potential Energy Surface for the HBr+ + HCl Bimolecular Reaction

  2. PIPFI_trainingAndTestingKit PIPFI_trainingAndTestingKit Public

    Fortran

  3. bimolecularInitialSampling bimolecularInitialSampling Public

    Python

  4. QCEngine QCEngine Public

    Forked from MolSSI/QCEngine

    Quantum chemistry program executor and IO standardizer (QCSchema).

    Python

  5. VENUSplugin VENUSplugin Public

    A PluginPlay plugin for VENUS to be used with NWChemEx for ab initio molecular dynamics

    Makefile

  6. VENUS-plugin VENUS-plugin Public

    A PluginPlay plugin for VENUS to be used with NWChemEx for ab initio molecular dynamics

    Python

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April 2025

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