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--- |
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configs: |
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- config_name: default |
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data_files: "co/*.parquet" |
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- config_name: info |
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data_files: "ds.parquet" |
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license: mit |
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tags: |
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- molecular dynamics |
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- mlip |
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- interatomic potential |
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pretty_name: TiO2 CMS2016 |
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--- |
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### <details><summary>Cite this dataset </summary>Artrith, N., and Urban, A. _TiO2 CMS2016_. ColabFit, 2023. https://doi.org/10.60732/861c6a25</details> |
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#### This dataset has been curated and formatted for the ColabFit Exchange |
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#### This dataset is also available on the ColabFit Exchange: |
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https://materials.colabfit.org/id/DS_kvjft3au55qb_0 |
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#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
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https://materials.colabfit.org |
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<br><hr> |
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# Dataset Name |
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TiO2 CMS2016 |
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### Description |
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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. |
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### Dataset authors |
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Nongnuch Artrith, Alexander Urban |
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### Publication |
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https://doi.org/10.1016/j.commatsci.2015.11.047 |
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### Original data link |
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https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets/TiO2 |
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### License |
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MIT |
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### Number of unique molecular configurations |
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7809 |
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### Number of atoms |
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165080 |
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### Elements included |
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O, Ti |
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### Properties included |
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energy, atomic forces |
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<br> |
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<hr> |
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# Usage |
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- `ds.parquet` : Aggregated dataset information. |
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- `co/` directory: Configuration rows each include a structure, calculated properties, and metadata. |
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- `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. |
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- `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined). |
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<br> |
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#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: |
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- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) |
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- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) |
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- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) |
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- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) |
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- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema) |
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