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@lcmd-epfl

Laboratory for Computational Molecular Design

Popular repositories

  1. cell2mol cell2mol Public

    Python 22 6

  2. EquiReact EquiReact Public

    16 4

  3. Q-stack Q-stack Public

    Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)

    Python 13 5

  4. volcanic volcanic Public

    A program to automatically generate volcano plots for catalysis.

    Python 9 2

  5. molecular_data_explorer molecular_data_explorer Public

    Python script to create a web app with Dash to visualize molecular data and molecular geometries

    Python 8 2

  6. NaviCat NaviCat Public

    A platform for catalyst discovery

    8

Repositories

Showing 10 of 33 repositories
  • cibo Public
    Python 3 MIT 0 0 0 Updated Jun 18, 2024
  • Q-stack Public

    Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)

    Python 13 MIT 5 7 3 Updated Jun 17, 2024
  • EquiReact Public
    16 4 3 0 Updated Jun 11, 2024
  • MLKRR Public

    Code for the Metric Learning for Kernel Ridge Regression algorithm

    8 MIT 4 3 3 Updated Jun 6, 2024
  • cell2mol Public
    Python 22 GPL-3.0 6 1 0 Updated Jun 5, 2024
  • marc Public

    A tool to select a subset of most representative conformers from a large conformational ensemble.

    Python 0 MIT 0 0 0 Updated May 24, 2024
  • mikimo Public

    A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.

    Python 4 1 0 0 Updated May 20, 2024
  • volcanic Public

    A program to automatically generate volcano plots for catalysis.

    Python 9 MIT 2 0 0 Updated May 7, 2024
  • SPAHM-RHO Public
    Roff 3 MIT 0 1 0 Updated Apr 12, 2024
  • benchmark-barrier-learning Public

    Benchmarking reaction representations for the learning of reaction barriers

    2 1 0 0 Updated Apr 2, 2024
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