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Dataset for "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces".

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posted on 2023-03-16, 11:32 authored by Xin Yang, Heine Anton HansenHeine Anton Hansen, Arghya BhowmikArghya Bhowmik, Tejs VeggeTejs Vegge

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)

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