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  1. asgcnn asgcnn Public

    Adsorbate-Site Graph Convolutional Neural Network (ASGCNN). GCNN with classification tasks for adsorbate and adsorption sites to screen eNRR catalysts from nonmagnetic Heusler alloys.

    Jupyter Notebook 5

  2. scripts scripts Public

    Custom scripts use to analyze VASP calculation results and catalysis related content.

    Jupyter Notebook 1

  3. heaict heaict Public

    High entropy alloy (intermetallic) ctalytic tools (HEAICT). Design high-entropy alloy eNRR catalysts through multi-objective optimization.

    Python