López group (ICIQ)

.github

aiida-cattools

AiiDA tools for use in the computational heterogeneous catalysis group of Prof. Nuria Lopez at the Institute of Chemical Research of Catalonia (ICIQ).

aiida-vasp

A plugin to AiiDA for running simulations with VASP

amuse

Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions

care

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.

gamenet_uq

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/care

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/amuse

Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions

LopezGroup-ICIQ/gamenet_uq

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/.github

LopezGroup-ICIQ/aiida-cattools

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-vasp

A plugin to AiiDA for running simulations with VASP