ColabFit: Informatics for Advanced Materials and Chemistry

ColabFit Data Standard

Configuration (CO) atomic positions/types, lattice vectors, PBCs
Property Instance (PI) 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
Data Object (DO) grouping of a single CO with one or more PI
Configuration Set (CS) a grouping over configurations to improve organization and interpretability
Dataset (DS) the complete dataset as a union of CSs and DOs 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.