File size: 2,610 Bytes
4097fba 27dabc5 4097fba |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 |
---
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
---
### <details><summary>Cite this dataset </summary>Artrith, N., and Urban, A. _TiO2 CMS2016_. ColabFit, 2023. https://doi.org/10.60732/861c6a25</details>
#### 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
<br><hr>
# 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
<br>
<hr>
# 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).
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)
|