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  • Argonne National Laboratory

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  1. argonne-lcf/ChemGraph argonne-lcf/ChemGraph Public

    Agentic framework for computational chemistry and materials science workflows

    Python 77 28

  2. argonne-lcf/inference-endpoints argonne-lcf/inference-endpoints Public

    This is a repository with examples to run inference endpoints on various ALCF clusters

    Jupyter Notebook 27 3

  3. globus-labs/mof-generation-at-scale globus-labs/mof-generation-at-scale Public

    Create new MOFs by combining generative AI and simulation on HPC

    Python 27 7

  4. snurr-group/pacmof2 snurr-group/pacmof2 Public

    Python 8

  5. snurr-group/mofga snurr-group/mofga Public

    Python 2 1

  6. MatKit MatKit Public

    Python 2