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The ColabFit Exchange: Data for Advanced Materials Science |
ColabFit Data Standard
| Configuration (CO) | atomic positions/types, lattice vectors, PBCs |
|---|---|
| Property Object (PO) | computed property (energies, forces, stress, …) along with specific computational settings when available |
| Property Definition (PD) | explicit, computer-readable definition of the contents of a property |
| Configuration Set (CS) | a grouping over configurations to improve organization and interpretability |
| Dataset (DS) | the complete dataset as a union of CSs and POs for publishing/exploring |
| Metadata (MD) | extra, user-specified, key-value paired information |
All data items are hashed to avoid data duplication and properly capture data relationships.