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 5
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aiida-vasp
aiida-vasp PublicForked from aiida-vasp/aiida-vasp
A plugin to AiiDA for running simulations with VASP
Python
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aiida-cattools
aiida-cattools PublicAiiDA tools for use in the computational heterogeneous catalysis group of Prof. Nuria Lopez at the Institute of Chemical Research of Catalonia (ICIQ).
Python
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- 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 - 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 - 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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