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@LopezGroup-ICIQ

López group (ICIQ)

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

Popular repositories Loading

  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 24 6

  2. amuse amuse Public

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

    HTML 17 3

  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 6

  4. aiida-vasp aiida-vasp Public

    Forked from aiida-vasp/aiida-vasp

    A plugin to AiiDA for running simulations with VASP

    Python

  5. aiida-cattools aiida-cattools Public

    AiiDA tools for use in the computational heterogeneous catalysis group of Prof. Nuria Lopez at the Institute of Chemical Research of Catalonia (ICIQ).

    Python

  6. .github .github Public

Repositories

Showing 7 of 7 repositories
  • pymkm Public

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

    LopezGroup-ICIQ/pymkm’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Jan 24, 2025
  • 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 network simulation with microkinetic modelling.

    LopezGroup-ICIQ/care’s past year of commit activity
    Python 24 MIT 6 0 0 Updated Jan 23, 2025
  • amuse Public

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

    LopezGroup-ICIQ/amuse’s past year of commit activity
    HTML 17 MIT 3 0 0 Updated Nov 12, 2024
  • 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.

    LopezGroup-ICIQ/gamenet_uq’s past year of commit activity
    Python 6 MIT 0 0 0 Updated Aug 9, 2024
  • .github Public
    LopezGroup-ICIQ/.github’s past year of commit activity
    0 0 0 0 Updated Sep 29, 2023
  • aiida-cattools Public

    AiiDA tools for use in the computational heterogeneous catalysis group of Prof. Nuria Lopez at the Institute of Chemical Research of Catalonia (ICIQ).

    LopezGroup-ICIQ/aiida-cattools’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Aug 10, 2023
  • aiida-vasp Public Forked from aiida-vasp/aiida-vasp

    A plugin to AiiDA for running simulations with VASP

    LopezGroup-ICIQ/aiida-vasp’s past year of commit activity
    Python 0 44 0 0 Updated Apr 3, 2023

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