| configs: | |
| - config_name: default | |
| data_files: "main/*.parquet" | |
| license: mit | |
| tags: | |
| - molecular dynamics | |
| - mlip | |
| - interatomic potential | |
| pretty_name: TiO2 CMS2016 | |
| # Dataset | |
| 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. | |
| <br>Additional details stored in dataset columns prepended with "dataset_". | |
| ### 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 | |
| 7812 | |
| ### Number of atoms | |
| 165114 | |
| ### Elements included | |
| O, Ti | |
| ### Properties included | |
| energy, atomic forces, cauchy stress | |