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End of preview. Expand
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Cite this dataset
Artrith, N., and Urban, A. TiO2 CMS2016. ColabFit, 2023. https://doi.org/10.60732/861c6a25
Cite this dataset
Artrith, N., and Urban, A. TiO2 CMS2016. ColabFit, 2023. https://doi.org/10.60732/861c6a25This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_kvjft3au55qb_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
TiO2 CMS2016
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.
Dataset authors
Nongnuch Artrith, Alexander Urban
Publication
https://doi.org/10.1016/j.commatsci.2015.11.047
Original data link
https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets/TiO2
License
MIT
Number of unique molecular configurations
7809
Number of atoms
165080
Elements included
O, Ti
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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