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    7 repositories

    • InterOptimus

      Public
      High-throughput simulation for crystalline interfaces
      Python
      •
      MIT License
      •7•19•0•0•Updated Apr 23, 2026Apr 23, 2026

    • SROS

      Public
      Short-Range Order Swapping method
      Python
      •
      MIT License
      •3•5•0•0•Updated Feb 10, 2026Feb 10, 2026

    • JobflowFunctions

      Public
      Importable functions for jobflows
      Python
      •
      MIT License
      •0•0•0•0•Updated Jan 26, 2026Jan 26, 2026

    • PEMD

      Public
      Polymer Electrolyte Modeling and Discovery (PEMD) is a Python toolkit for building, simulating, and analyzing polymer-electrolyte systems. a test version for PE…
      Jupyter Notebook
      •7•8•1•0•Updated Dec 30, 2025Dec 30, 2025

    • mlipdockers

      Public
      Request to docker containers in which the python enviroments for different machine learning potential usages are implemented. Using this package, one can get th…
      Python
      •0•1•0•0•Updated May 9, 2025May 9, 2025

    • mattergen

      Public
      Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generati…
      Python
      •
      MIT License
      •319•0•0•0•Updated Jan 16, 2025Jan 16, 2025

    • mdgo

      Public
      A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
      molecular-dynamicsmolecular-dynamics-simulationweb-scrapper
      molecular-dynamicsmolecular-dynamics-simulationweb-scrapper
      Python
      •16•26•2•1•Updated Feb 5, 2024Feb 5, 2024
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