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@ddmms

data-driven materials and molecular science

data-driven materials and molecular science

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  1. ml-peg ml-peg Public

    ML Performance and Extrapolation Guide

    Python 34 42

  2. data data Public

    10 1

  3. pack-mm pack-mm Public

    packing molecules and materials

    Python 6 4

  4. LLM-DFT-input-generation LLM-DFT-input-generation Public

    Here we plan use LLMs to generate input files for different DFT packages

    Jupyter Notebook 1 1

  5. scarf scarf Public

    just some markdown notes

    1

  6. lavello_mlips lavello_mlips Public

    process omol25 from stfc echo... but can be any echo

    Python 1

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