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---
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
### Cite this dataset
Artrith, N., and Urban, A. _TiO2 CMS2016_. ColabFit, 2023. https://doi.org/10.60732/861c6a25 |