Dataset

TiO2_CMS2016


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Name TiO2_CMS2016
Extended ID TiO2_CMS2016__Artrith-Urban__DS_kvjft3au55qb_0
Description TiO2 dataset that was designed to build atom neural network potentials (ANN) by Artrith et al. using the AENET package. This dataset includes various crystalline phases of TiO2 and MD data that are extracted from ab inito calculations. The dataset includes 7815 structures with 165,229 atomic environments in the stochiometric ratio of 66% O to 34% Ti.
Authors Nongnuch Artrith
Alexander Urban
DOI 10.60732/861c6a25
https://commons.datacite.org/doi.org/10.60732/861c6a25
https://doi.datacite.org/dois/10.60732%2F861c6a25
https://doi.org/10.60732/861c6a25

Cite as: Artrith, N., and Urban, A. "TiO2 CMS2016." ColabFit, 2023. https://doi.org/10.60732/861c6a25.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements O (65.68%)
Ti (34.32%)
Number of Configurations 7,812
Number of Atoms 165,114
Links https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets/TiO2
https://doi.org/10.1016/j.commatsci.2015.11.047
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_kvjft3au55qb_0
Files colabfitspec.json

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