Data publication: Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations

Zeng, Zezhu; Wodaczek, Felix; Liu, Keyang; Stein, Frederick; Hutter, Jürg; Chen, Ji; Cheng, Bingqing

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Data publication: Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations

Zeng, Z.; Wodaczek, F.; Liu, K.; Stein, F.; Hutter, J.; Chen, J.; Cheng, B.

input files for the calculation of the training and verification data using CP2K, the input data for the machine learning potentials, input files for the metadynamics simulations using LAMMPS, an example analysis, data to create figures

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DOI: 10.1038/s41467-023-41865-8 references this (Id 38411) publication
Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces …
ROBIS: 38335 has used this (Id 38411) publication of HZDR-primary research data

Reseach data in external data repository
Publication year 2023
License: other (open)
Hosted on ZENODO: Link to location
DOI: 10.5281/zenodo.8301964

Permalink: https://www.hzdr.de/publications/Publ-38411