metadata
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.
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