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    • ml-peg

      Public
      ML Performance and Extrapolation Guide
      Python
      GNU General Public License v3.0
      423411541Updated Apr 20, 2026Apr 20, 2026
    • lavello_mlips

      Public
      process omol25 from stfc echo... but can be any echo
      Python
      BSD 3-Clause "New" or "Revised" License
      01014Updated Apr 20, 2026Apr 20, 2026
    • Jupyter Notebook
      0000Updated Apr 17, 2026Apr 17, 2026
    • Python
      BSD 3-Clause "New" or "Revised" License
      0000Updated Apr 11, 2026Apr 11, 2026
    • scarf

      Public
      just some markdown notes
      0100Updated Mar 12, 2026Mar 12, 2026
    • pack-mm

      Public
      packing molecules and materials
      Python
      MIT License
      4640Updated Mar 3, 2026Mar 3, 2026
    • data

      Public
      11000Updated Dec 8, 2025Dec 8, 2025
    • Python
      MIT License
      0000Updated Jul 28, 2025Jul 28, 2025
    • Here we plan use LLMs to generate input files for different DFT packages
      Jupyter Notebook
      1070Updated Jun 2, 2025Jun 2, 2025
    • x23

      Public
      x23 molecular crystals
      0000Updated Jul 19, 2024Jul 19, 2024
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