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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 30 6

  2. Q-stack Q-stack Public

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

    Python 20 7

  3. NaviCat NaviCat Public

    A platform for catalyst discovery

    15

  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…

    27 5

Repositories

Showing 10 of 54 repositories
  • 3DMol Public
    lcmd-epfl/3DMol's past year of commit activity
    DIGITAL Command Language 3 2 0 0 Updated Sep 9, 2026
  • cell2mol Public

    Encoding chemistry to interpret crystallographic data

    lcmd-epfl/cell2mol's past year of commit activity
    Python 30 GPL-3.0 6 0 0 Updated Sep 8, 2026
  • MolCraftDiffusion Public

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

    lcmd-epfl/MolCraftDiffusion's past year of commit activity
    Python 20 MIT 4 0 0 Updated Sep 8, 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 Aug 31, 2026
  • AutomaticMolCraft Public

    A locally deployed browser platform for running and organising 3D molecular discovery campaign

    lcmd-epfl/AutomaticMolCraft's past year of commit activity
    TypeScript 1 MIT 0 0 0 Updated Aug 27, 2026
  • ml-density Public
    lcmd-epfl/ml-density's past year of commit activity
    Python 5 MIT 2 3 2 Updated Aug 20, 2026
  • Solitarius-mcp Public

    MCP server exposing REINVENT4 generative molecule design as LLM-callable tools sampling, transfer learning, staged RL with interactive scoring-function design, custom scoring plugins, and generated-molecule analysis. Runs in Docker with GPU

    lcmd-epfl/Solitarius-mcp's past year of commit activity
    Python 0 Apache-2.0 0 0 0 Updated Aug 9, 2026
  • Solitarius Public

    An agentic architecture for computer-aided molecular inverse design.

    lcmd-epfl/Solitarius's past year of commit activity
    0 MIT 0 0 0 Updated Aug 8, 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 20 MIT 7 9 3 Updated Aug 3, 2026
  • NaviCatGA Public

    A flexible Genetic Algorithm Optimizer for the NaviCat project.

    lcmd-epfl/NaviCatGA's past year of commit activity
    Python 9 MIT 1 0 0 Updated Jul 27, 2026
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