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@lcbc-epfl

Laboratory of Computational Chemistry and Biochemistry - EPFL

ab initio MD methods based on DFT (cpmd) and their application, adaption and extension to systems of chemical and/or biological interest.

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  1. metal-site-prediction metal-site-prediction Public

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  2. perovskites-distortions perovskites-distortions Public

    Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites

    Python 6 2

  3. iesm-public iesm-public Public

    Student Version of the Introduction to Electronic Structure course notebooks

    Jupyter Notebook 5 1

  4. allmetal3d allmetal3d Public

    Metal and Water prediction

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  5. evolve evolve Public

    Genetic Algorithm Toolbox for Protein and Enyzme Design

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  6. mdmc-2020 mdmc-2020 Public

    Repository for the Molecular Dynamics and Monte Carlo Course

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Showing 10 of 12 repositories
  • mdmc-public Public
    Jupyter Notebook 2 MIT 1 0 0 Updated Apr 10, 2025
  • allmetal3d-chimerax-plugin Public
    Python 1 MIT 0 0 0 Updated Feb 7, 2025
  • allmetal3d Public

    Metal and Water prediction

    JavaScript 5 MIT 0 1 0 Updated Feb 5, 2025
  • iesm-public Public

    Student Version of the Introduction to Electronic Structure course notebooks

    Jupyter Notebook 5 1 1 0 Updated Dec 9, 2024
  • metal-site-prediction Public
    Jupyter Notebook 39 8 0 0 Updated Jan 10, 2024
  • packed_dna_8oxog Public

    Data for NCP QM/MM MD with 8oxoguanine defects

    Jupyter Notebook 0 0 0 0 Updated Oct 30, 2023
  • evolve Public

    Genetic Algorithm Toolbox for Protein and Enyzme Design

    Python 2 GPL-3.0 0 0 0 Updated Mar 27, 2023
  • perovskites-distortions Public

    Collection of useful functions to manipulate/analyse the structures of hybrid organic-inorganic perovskites

    Python 6 MIT 2 0 0 Updated Jun 17, 2022
  • lab-olympics Public

    Comp Chem Lab Olympics

    0 0 0 0 Updated Nov 18, 2021
  • mdmc-2020 Public

    Repository for the Molecular Dynamics and Monte Carlo Course

    Jupyter Notebook 2 0 0 0 Updated May 10, 2021
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