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    4 repositories

    • 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 generation towards a wide range of property constraints.
      Python
      •
      MIT License
      •155•0•0•0•Updated Jan 16, 2025Jan 16, 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 the predicted potential energy for any structure using any MLIP without needing to change python environments.
      Python
      •0•1•0•0•Updated Dec 20, 2024Dec 20, 2024

    • InterOptimus

      Public
      High-throughput simulation for crystalline interfaces
      Jupyter Notebook
      •
      MIT License
      •2•2•0•0•Updated Dec 20, 2024Dec 20, 2024

    • mdgo

      Public
      A codebase for classical molecular dynamics (MD) simulation setup and results analysis.
      molecular-dynamicsmolecular-dynamics-simulationweb-scrapper
      Python
      •17•24•2•1•Updated Feb 5, 2024Feb 5, 2024