An Introduction to Schemas and Structured Data in NOMAD

NOMAD stores all processed data in a well defined, structured, and machine readable format. Well defined means that each element is supported by a formal definition that provides a name, description, location, shape, type, and possible unit for that data. It has a hierarchical structure that logically organizes data in sections and subsections and allows cross-references between pieces of data. Formal definitions and corresponding data structures enable the machine processing of NOMAD data.

The Metainfo is the schema for Archive data.

The Archive stores descriptive and structured information about materials-science data. Each entry in NOMAD is associated with one Archive that contains all the processed information of that entry. What information can possibly exist in an archive, how this information is structured, and how this information is to be interpreted is governed by the Metainfo.

On schemas and definitions

Each piece of Archive data has a formal definition in the Metainfo. These definitions provide data types with names, descriptions, categories, and further information that applies to all incarnations of a certain data type.

Consider a simulation Run. Each simulation run in NOMAD is characterized by a section, that is called run. It can contain calculation results, simulated systems, applied methods, the used program, etc. What constitutes a simulation run is defined in the metainfo with a section definition. All other elements in the Archive (e.g. calculation, system, ...) have similar definitions.

Definitions follow a formal model. Depending on the definition type, each definition has to provide certain information: name, description, shape, units, type, etc.

Types of definitions

• Sections are the building block for hierarchical data. A section can contain other sections (via subsections) and data (via quantities).
• Subsections define a containment relationship between sections.
• Quantities define a piece of data in a section.
• References are special quantities that allow to define references from a section to another section or quantity.
• Categories allow to categorize definitions.
• Packages are used to organize definitions.

Interfaces

The Archive format and Metainfo schema is abstract and not not bound to any specific storage format. Archive and Metainfo can be represented in various ways. For example, NOMAD internally stores archives in a binary format, but serves them via API in json. Users can upload archive files (as .archive.json or .archive.yaml) files. Metainfo schema can be programmed with Python classes, but can also be uploaded as archive files (the Metainfo itself is just a specific Archive schema). The following chart provides a sense of various ways that data can be entered into NOMAD:

There are various interface to provide or retrieve Archive data and Metainfo schemas. The following documentation sections will explain a few of them.