Dataset

TiO2_CMS2016


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Name TiO2_CMS2016
Extended ID TiO2_CMS2016_ArtrithUrban__DS_hroevontx5o1_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
Elements O (65.68%)
Ti (34.32%)
Number of Data Objects 7,812
Number of Configurations 7,811
Number of Atoms 165,108
Links https://doi.org/10.1016/j.commatsci.2015.11.047
https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets/TiO2
Configuration Sets by Name
Configuration Sets by ID
Data Objects
ColabFit ID DS_hroevontx5o1_0
Files colabfitspec.json

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