Skip to content

@LopezGroup-ICIQ López group (ICIQ)

Change the repository type filter

All

    Repositories list

    7 repositories

    • 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.
      dftchemical-reaction-networksgraph-neural-networksatomistic-machine-learningheterogeneous-catalysis
      Python
      •
      MIT License
      •6•24•0•1•Updated Feb 25, 2025Feb 25, 2025

    • 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•7•0•0•Updated Jan 30, 2025Jan 30, 2025

    • pymkm

      Public
      Microkinetic modeling package for heterogeneous catalysis (both thermal and electro-catalytic systems).
      Python
      •
      MIT License
      •0•3•0•0•Updated Jan 24, 2025Jan 24, 2025

    • amuse

      Public
      Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
      HTML
      •
      MIT License
      •4•18•0•0•Updated Nov 12, 2024Nov 12, 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