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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 27 6

  2. Q-stack Q-stack Public

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

    Python 18 5

  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
  • cell2mol Public

    Encoding chemistry to interpret crystallographic data

    lcmd-epfl/cell2mol’s past year of commit activity
    Python 27 GPL-3.0 6 0 1 Updated Dec 26, 2025
  • benchmark_tmc Public
    lcmd-epfl/benchmark_tmc’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Dec 20, 2025
  • 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 Dec 17, 2025
  • 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 5 9 2 Updated Dec 16, 2025
  • 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 1 0 0 0 Updated Dec 9, 2025
  • ml-density Public
    lcmd-epfl/ml-density’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Dec 9, 2025
  • 3DMol Public
    lcmd-epfl/3DMol’s past year of commit activity
    DIGITAL Command Language 3 0 0 0 Updated Dec 8, 2025
  • 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 11 2 0 0 Updated Dec 4, 2025
  • lcmd-epfl.github.io Public
    lcmd-epfl/lcmd-epfl.github.io’s past year of commit activity
    0 0 0 0 Updated Dec 4, 2025
  • ILPSelect Public

    Code for the paper: M. Haeberle, P. van Gerwen, R. Laplaza, K. R. Briling, J. Weinreich, F. Eisenbrand, C. Corminboeuf, “Integer linear programming for unsupervised training set selection in molecular machine learning” Mach. Learn.: Sci. Technol. 6 025030 (2025)

    lcmd-epfl/ILPSelect’s past year of commit activity
    Python 1 0 0 0 Updated Dec 4, 2025
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