OPTIMADE Data Models

This page provides documentation for the optimade.models submodule, where all the OPTIMADE (and JSON:API)-defined data models are located.

For example, the three OPTIMADE entry types, structures, references and links, are defined primarily through the corresponding attribute models:

• StructureResourceAttributes
• ReferenceResourceAttributes
• LinksResourceAttributes

As well as validating data types when creating instances of these models, this package defines several OPTIMADE-specific validators that ensure consistency between fields (e.g., the value of nsites matches the number of positions provided in cartesian_site_positions).