---
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