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@LopezGroup-ICIQ López group (ICIQ)

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    11 repositories

    • ATLAS

      Public
      An automatic workflow for streamlining training and data generation for MLIPs via active learning
      machine-learningchemistryactive-learning
      machine-learningchemistryactive-learningcatalysismlip
      Python
      •
      MIT License
      •0•6•13•0•Updated Jun 16, 2026Jun 16, 2026

    • care

      Public
      Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evaluators and Julia-solvers…
      machine-learningcomputational-chemistrychemical-reaction-networks
      machine-learningcomputational-chemistrychemical-reaction-networksmicrokineticsatomistic-modellingheterogeneous-catalysis
      Python
      •
      MIT License
      •14•85•0•1•Updated May 8, 2026May 8, 2026

    • 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 mon…
      density-functional-theorygraph-neural-networkscatalysis
      density-functional-theorygraph-neural-networkscatalysis
      Python
      •
      MIT License
      •0•19•0•0•Updated Mar 23, 2026Mar 23, 2026

    • .github

      Public
      0•0•0•0•Updated Mar 17, 2026Mar 17, 2026

    • oxide_analysis_general

      Public
      ML toolkit for general and complex supported oxide system analysis.
      Python
      •1•0•0•0•Updated Feb 2, 2026Feb 2, 2026

    • vibraclip

      Public
      A tool for Smart Multi-modal Characterization of molecules, leveraging contrastive learning to align structural (graph) and vibrational (IR, Raman) information.
      Jupyter Notebook
      •
      Other
      •5•3•0•0•Updated Jan 14, 2026Jan 14, 2026

    • oxides_ML

      Public
      development of graph neural network for rutile oxides for predicting DFT adsorption energies
      Python
      •
      MIT License
      •0•4•0•0•Updated Oct 31, 2025Oct 31, 2025

    • pymkm

      Public
      Microkinetic modeling package for heterogeneous catalysis (both thermal and electro-catalytic systems).
      Python
      •
      MIT License
      •0•8•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
      •6•24•0•0•Updated Nov 12, 2024Nov 12, 2024

    • 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
      •55•0•0•0•Updated Apr 3, 2023Apr 3, 2023
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