Datasets:

colabfit
/

TiO2_CMS2016

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: mit
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: TiO2 CMS2016

Cite this dataset
Artrith, N., and Urban, A. TiO2 CMS2016. ColabFit, 2023. https://doi.org/10.60732/861c6a25

This 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. If cs/ 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).

Cite this dataset Artrith, N., and Urban, A. TiO2 CMS2016. ColabFit, 2023. https://doi.org/10.60732/861c6a25