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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 17 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

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