Dataset

TiO2_CMS2016


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Species content of dataset


Name :
TiO2_CMS2016
Authors :
Nongnuch Artrith, Alexander Urban
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.
DOI :
https://doi.org/10.60732/861c6a25 https://commons.datacite.org/doi.org/10.60732/861c6a25
Cite As :
Artrith, N., and Urban, A. "TiO2 CMS2016." ColabFit, 2023. https://doi.org/10.60732/861c6a25.
ColabFit ID :
DS_kvjft3au55qb_0
Extended ID :
TiO2_CMS2016__Artrith-Urban__DS_kvjft3au55qb_0
Date Added :
2023-04-25
License :
MIT
Downloads :
46
Num. Configurations :
7,809
Num. Atoms :
165,080
Calculated Property Types :
atomic_forces energy
Elements :
O (65.68%) Ti (34.32%)
Methods :
DFT-PBE
Software :
Quantum ESPRESSO
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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