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Achievement: Pull Sharkx2

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Achievement: Pull Sharkx2

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  1. leeping/geomeTRIC leeping/geomeTRIC Public

    Geometry optimization code that includes the TRIC coordinate system

    Python 156 66

  2. connectRXN connectRXN Public

    connectRXN can collect refined unit reactions and generate unique reaction pathways.

    Python 1

  3. nanoreactor nanoreactor Public

    Forked from leeping/nanoreactor

    Nanoreactor analysis codes (not yet released)

    Python 1

  4. profileRXN profileRXN Public

    Starting from two geometries (xyz file), it can provide optimized reactant, product and transition structures along with their electronic energies.

    Python

  5. QCARWorkflow QCARWorkflow Public

    An automated workflow that can refine reaction pathways from MD simulation trajectories.

    Python

  6. QCFractal QCFractal Public

    Forked from MolSSI/QCFractal

    A distributed compute and database platform for quantum chemistry.

    Python