data-driven materials and molecular science

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1. ml-peg ml-peg Public

   ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)

   Python 65 56

2. data data Public

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3. pack-mm pack-mm Public

   packing molecules and materials

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4. x23 x23 Public

   x23 molecular crystals

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5. LLM-DFT-input-generation LLM-DFT-input-generation Public

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

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6. camml-tutorials camml-tutorials Public

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