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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 potential usability and performance guide

    Python 7 2

  2. data data Public

    6 1

  3. pack-mm pack-mm Public

    packing molecules and materials

    Python 4 3

  4. x23 x23 Public

    x23 molecular crystals

  5. data-tutorials data-tutorials Public

    Python

  6. LLM-DFT-input-generation LLM-DFT-input-generation Public

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

    Jupyter Notebook 2

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