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@LopezGroup-ICIQ

López group (ICIQ)

GitHub account of the Núria López group (ICIQ, Spain)

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  1. care care Public

    Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species and reaction properties with data-driven ML models and the ne…

    Python 29 8

  2. amuse amuse Public

    Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions

    HTML 22 5

  3. gamenet_uq gamenet_uq Public

    Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and transition states on monometallic surfaces.

    Python 9

  4. pymkm pymkm Public

    Microkinetic modeling package for heterogeneous catalysis (both thermal and electro-catalytic systems).

    Python 4

  5. vibraclip vibraclip Public

    Forked from jherasdo/vibraclip

    A tool for Smart Multi-modal Characterization of molecules, leveraging contrastive learning to align structural (graph) and vibrational (IR, Raman) information.

    Jupyter Notebook 1

  6. aiida-vasp aiida-vasp Public

    Forked from aiida-vasp/aiida-vasp

    A plugin to AiiDA for running simulations with VASP

    Python

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