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nfragapane/README.md

I'm a PhD student in AI for Science, working on modelling materials with atomistic machine learning.

Find me here on Google Scholar and LinkedIn.

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  1. autoatml/autoplex autoatml/autoplex Public

    Code for automated fitting of machine learned interatomic potentials.

    Python 164 28

  2. lips-25 lips-25 Public

    Dataset and Benchmark Suite for MLIPs in Li-P-S Electrolyte Systems

    Jupyter Notebook 7

  3. Atomistic-ML-Tutorial Atomistic-ML-Tutorial Public

    Jupyter Notebook 1

  4. vldgroup/graph-pes vldgroup/graph-pes Public

    train and use graph-based ML models of potential energy surfaces

    Python 131 16