López group (ICIQ)
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gamenet_uq
gamenet_uq PublicRepo 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 9
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vibraclip
vibraclip PublicForked from jherasdo/vibraclip
A tool for Smart Multi-modal Characterization of molecules, leveraging contrastive learning to align structural (graph) and vibrational (IR, Raman) information.
Jupyter Notebook 1
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aiida-vasp
aiida-vasp PublicForked from aiida-vasp/aiida-vasp
A plugin to AiiDA for running simulations with VASP
Python
Repositories
- vibraclip Public Forked from jherasdo/vibraclip
A tool for Smart Multi-modal Characterization of molecules, leveraging contrastive learning to align structural (graph) and vibrational (IR, Raman) information.
LopezGroup-ICIQ/vibraclip’s past year of commit activity - 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 - 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 - pymkm Public
Microkinetic modeling package for heterogeneous catalysis (both thermal and electro-catalytic systems).
LopezGroup-ICIQ/pymkm’s past year of commit activity - 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 - .github Public
LopezGroup-ICIQ/.github’s past year of commit activity - 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 - 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
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