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  1. cantera-equilibrium-accessibility cantera-equilibrium-accessibility Public

    Reusable/automated Cantera workflow for testing which products are thermodynamically equilibrium-accessible from a given starting inventory.

    Jupyter Notebook

  2. pubchem-gaussian-pipeline pubchem-gaussian-pipeline Public

    Automatically generate Gaussian .com input files and SLURM submission scripts from molecule names. Handles PubChem lookup, 3D structure retrieval, SDF→XYZ conversion (Open Babel), and opt+freq inpu…

    Python