The ColabFit Exchange: Data for Advanced Materials Science |
ColabFit Data Standard

Configuration (CO) | atomic positions/types, lattice vectors, PBCs |
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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.