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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 fast estimation of the network energy profile with GAME-Net-UQ, an uncertainty quan…

    Python 23 4

  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 5

  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 6 of 6 repositories
  • 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 Sep 17, 2024
  • care Public

    Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the network energy profile with GAME-Net-UQ, an uncertainty quantification-based DFT-trained graph neural network.

    LopezGroup-ICIQ/care’s past year of commit activity
    Python 23 MIT 4 0 0 Updated Sep 13, 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 5 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 45 0 0 Updated Apr 3, 2023

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