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 | 7,809 |
| Number of Atoms | 165,080 |
| Publication Link | https://doi.org/10.1016/j.commatsci.2015.11.047 |
| Data Source Link | https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets/TiO2 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_kvjft3au55qb_0 |
| Downloads | 10 |
| Files | colabfitspec.json |
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