Au-water interface.traj (322.54 MB)
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Dataset for "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces".

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This is the dataset for the paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces". 


This dataset contains 18773 Au-water interface structures with different number of hydroxyls and oxygens.


The format of this dataset is ASE (Atomic Simulation Environment) default trajectory file, which can be directly read by ASE python package.

Funding

Carlsberg Foundation Young Researcher Fellowship (Grant No. CF19-0304)

History

Related publications (DOI or link to DTU Orbit, DTU Findit)

ORCID for corresponding depositor