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@ddmms data-driven materials and molecular science

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    10 repositories

    • ml-peg

      Public
      ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)
      benchmarkingmachine-learningvalidation
      benchmarkingmachine-learningvalidationinteratomic-potentialsai-for-sciencemlipsmachine-learning-interatomic-potentials
      Python
      •
      GNU General Public License v3.0
      •49•55•126•44•Updated Aug 6, 2026Aug 6, 2026

    • lavello_mlips

      Public
      process omol25 from stfc echo... but can be any echo
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•1•0•109•Updated Aug 6, 2026Aug 6, 2026

    • data

      Public
      1•11•0•0•Updated Jul 17, 2026Jul 17, 2026

    • pack-mm

      Public
      packing molecules and materials
      Python
      •
      MIT License
      •4•6•4•0•Updated Jul 8, 2026Jul 8, 2026

    • spin_dynamics

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Apr 21, 2026Apr 21, 2026

    • camml-tutorials

      Public
      Jupyter Notebook
      •0•1•0•0•Updated Apr 17, 2026Apr 17, 2026

    • scarf

      Public
      just some markdown notes
      0•1•0•0•Updated Mar 12, 2026Mar 12, 2026

    • data-tutorials

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Jul 28, 2025Jul 28, 2025

    • LLM-DFT-input-generation

      Public
      Here we plan use LLMs to generate input files for different DFT packages
      Jupyter Notebook
      •1•1•7•0•Updated Jun 2, 2025Jun 2, 2025

    • x23

      Public
      x23 molecular crystals
      0•0•0•0•Updated Jul 19, 2024Jul 19, 2024
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