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@lcmd-epfl

Laboratory for Computational Molecular Design

README.md

Tools:

cell2mol thumbnail
Authors:  O. Hernandez-Cuellar, Y. Cho, R. Laplaza, L. O. Marsh, S. Vela, C. Corminboeuf
Description: A tool to interpret crystallographic data and retrieve the connectivity, total charge, and spin of molecular complexes and their components including the oxidation state (OS) of metal atoms and the charge of ligands.
rho-predict thumbnail
Authors:  K. R. Briling, O. Hernandez-Cuellar, J. W. Abbott, M. Ceriotti, C. Corminboeuf
Description: This tool predicts the electronic density of molecules using a symmetry-adapted Gaussian process regression model.

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  1. cell2mol cell2mol Public

    Encoding chemistry to interpret crystallographic data

    Python 28 6

  2. Q-stack Q-stack Public

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

    Python 18 7

  3. NaviCat NaviCat Public

    A platform for catalyst discovery

    12

  4. EquiReact EquiReact Public

    Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geometric Deep Learning for Chemical Reactions", J. Chem. Inf. Mod…

    23 5

Repositories

Showing 10 of 47 repositories
  • Q-stack Public

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

    lcmd-epfl/Q-stack’s past year of commit activity
    Python 18 MIT 7 7 1 Updated Feb 11, 2026
  • cell2mol Public

    Encoding chemistry to interpret crystallographic data

    lcmd-epfl/cell2mol’s past year of commit activity
    Python 28 GPL-3.0 6 0 1 Updated Feb 4, 2026
  • tools-cell2mol Public

    A tools-barebone setting of cell2mol fro the materialscoud.

    lcmd-epfl/tools-cell2mol’s past year of commit activity
    JavaScript 0 1 0 0 Updated Feb 2, 2026
  • marc Public

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

    lcmd-epfl/marc’s past year of commit activity
    Python 6 MIT 3 0 0 Updated Jan 22, 2026
  • NaviCat Public

    A platform for catalyst discovery

    lcmd-epfl/NaviCat’s past year of commit activity
    12 MIT 0 0 0 Updated Jan 16, 2026
  • MolCraftDiffusion Public

    A 3D Molecular Generation Framework for Data-driven Molecular Applications.

    lcmd-epfl/MolCraftDiffusion’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Jan 16, 2026
  • ml-density Public
    lcmd-epfl/ml-density’s past year of commit activity
    Python 2 MIT 0 0 0 Updated Jan 8, 2026
  • ga_flp Public

    Inverse Design of Intramolecular Frustrated Lewis Pair Catalyst with Genetic Optimization

    lcmd-epfl/ga_flp’s past year of commit activity
    Python 2 1 0 0 Updated Jan 3, 2026
  • mikimo Public

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

    lcmd-epfl/mikimo’s past year of commit activity
    Python 13 3 0 0 Updated Jan 1, 2026
  • benchmark_tmc Public
    lcmd-epfl/benchmark_tmc’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Dec 20, 2025
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