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@LopezGroup-ICIQ López group (ICIQ)

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    6 repositories

    • 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.
      chemical-reaction-networksgraph-neural-networksheterogeneous-catalysis
      Python
      •
      MIT License
      •5•23•0•0•Updated Dec 19, 2024Dec 19, 2024

    • amuse

      Public
      Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
      HTML
      •
      MIT License
      •3•17•0•0•Updated Nov 12, 2024Nov 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.
      density-functional-theorygraph-neural-networkscatalysis
      Python
      •
      MIT License
      •0•6•0•0•Updated Aug 9, 2024Aug 9, 2024

    • .github

      Public
      0•0•0•0•Updated Sep 29, 2023Sep 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).
      Python
      •
      MIT License
      •0•0•0•0•Updated Aug 10, 2023Aug 10, 2023

    • aiida-vasp

      Public
      A plugin to AiiDA for running simulations with VASP
      Python
      •
      Other
      •45•0•0•0•Updated Apr 3, 2023Apr 3, 2023