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Pinned

  1. autoscience_workflow autoscience_workflow Public

    Snakemake workflow for Autoscience n-heptane model

    Python

  2. adlib adlib Public

    Using Quantum Espresso and ase to compute the binding energy of adsorbates on metals

    Python 1 1

  3. qe_workflow qe_workflow Public

    snakemake workflow for computing binding energies of adsorbates using Quantum Espresso

    Jupyter Notebook