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1. leeping/geomeTRIC leeping/geomeTRIC Public

   Geometry optimization code that includes the TRIC coordinate system

   Python 213 78

2. MolSSI/QCFractal MolSSI/QCFractal Public

   A distributed compute and database platform for quantum chemistry.

   Python 161 55

3. QCFNEB QCFNEB Public

   An example Python script that retrieves NEB records from the database used for the publication.

   Jupyter Notebook 1

4. connectRXN connectRXN Public

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

   Python 1

5. nanoreactor nanoreactor Public

   Forked from leeping/nanoreactor

   Nanoreactor analysis codes (not yet released)

   Python 1

6. QCARWorkflow QCARWorkflow Public

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

   Python