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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.

Pinned Loading

  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
  • benchmark_tmc Public
    lcmd-epfl/benchmark_tmc’s past year of commit activity
    Python 1 MIT 0 0 1 Updated Mar 3, 2026
  • tmc_qml2 Public Forked from qml2code/qml2

    Procedures for machine learning in chemistry.

    lcmd-epfl/tmc_qml2’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Mar 2, 2026
  • tmc_mace Public Forked from ACEsuit/mace

    MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

    lcmd-epfl/tmc_mace’s past year of commit activity
    Python 0 387 0 0 Updated Mar 2, 2026
  • 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 2 Updated Mar 2, 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 Mar 1, 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 7 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
  • ml-density Public
    lcmd-epfl/ml-density’s past year of commit activity
    Python 2 MIT 0 0 0 Updated Jan 8, 2026
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Most used topics

chemistry catalysis