Data publication: Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations
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.
Abstract
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
Verknüpfte Publikationen
- DOI: 10.1038/s41467-023-41865-8 references this (Id 38411) publication
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Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces …
ROBIS: 38335 has used this (Id 38411) publication of HZDR-primary research data
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Forschungsdaten in externem Daten-Repositorium
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
