A dataset defines a collection of configurations, including creators, relevant links, a DOI and aggregated data
Other file schemas
The following table provides a description of the columns found in untarred dataset parquet downloads: <dataset-id>/ds.parquet.
| Key | Explanation | Column Type |
|---|---|---|
| id | Unique identifier for the dataset. | string |
| hash | Hash over dataset values. | string |
| name | Name of the dataset. | string |
| last_modified | Date when this dataset was last modified in the database. | timestamp |
| software | Software used for property calculations. |
Array of strings |
| methods | Level(s) of theory used for property calculations. |
Array of strings |
| nconfigurations | Count of configurations in the dataset. | integer |
| nproperty_objects | Count of property objects in the dataset. | long |
| nsites | Sum of atomic site counts across all configurations. | long |
| nelements | Count of distinct elements in the dataset. | integer |
| elements | Elemental symbols of distinct atomic species present in the dataset. |
Array of strings |
| total_elements_ratios | Ratio of each atomic species across the entire dataset. Order matches elements. |
Array of doubles |
| nperiodic_dimensions | undefined |
Array of integers |
| dimension_types | undefined |
Nested arrays of integers |
| energy_count | Count of configurations with energy calculations. | long |
| energy_mean | Mean energy value across configurations. | double |
| energy_variance | Variance of energy values across configurations. | double |
| atomization_energy_count | Count of configurations with atomization energy calculations. | long |
| adsorption_energy_count | Count of configurations with adsorption energy calculations. | long |
| energy_above_hull_count | Count of configurations with energy above hull calculations. | long |
| formation_energy_count | Count of configurations with formation energy calculations. | long |
| atomic_forces_count | Count of configurations with atomic forces calculations. | long |
| electronic_band_gap_count | Count of configurations with electronic band gap calculations. | long |
| cauchy_stress_count | Count of configurations with Cauchy stress calculations. | long |
| authors | List of authors who contributed to the dataset. |
Array of strings |
| description | Description of the dataset. | string |
| extended_id | Extended identifier for the dataset. | string |
| license | License under which the dataset is distributed. | string |
| links | Links related to the dataset, including original publications and data repositories. | string |
| publication_year | Year the dataset was published to ColabFit. | string |
| doi | Digital Object Identifier for the dataset. | string |
| equilibrium | Whether the dataset contains only equilibrium structures. | boolean |
| colabfit_publication_date | Date when the dataset was published to ColabFit. | timestamp |