Below you can find documentation about the database structure and GraphQL.

Database schema

An overview of the database schema is given in the figure below.


The database structure builds upon the ASE-database ( ) that uses the tables: systems, species, keys, text_key_values, number_key_values, information. These are used for storing atomic structures and calculational information.

On top is the tables reaction and publication which are used to store reaction energies and publication info for CatApp v2.0.

The tables reaction_system and publication_system links the ASE and CatApp parts together.

GraphQL Queries

Go to the backend interface at to start using our graphQL browser.

Type your query in the left panel. In order to perform queries on the reactions table start with:


And type command + return to see the result on the right hand. This should return the id of the first two reactions in the database. Notice that the left hand side is updated as well.

See the tutorials at to learn more.

GraphQL Cheat Sheet


  • reactions
  • publications
  • systems
  • reactionSystems

Start your query with the table name followed by a query:


Query fields:

  • Text fields:
    • field=value: (field: “value”)
    • field@>value: (field: “~value”)
    • distinct field: (field: “~”, distinct: true)
  • Integer / Float fields:
    • field=value: (field: value)
    • field>value: field:value, op: ”>”)
  • Special fields:
    • first, last : int
    • distinct: true/false
    • before, after : str id
    • order: sort by column: (order: “field”) or (order: “-field”)
    • op: [‘=’, ‘>’, ‘<’, ‘>=’, ‘<=’, ‘!=’]
  • Output fields (systems table)
    • InputFile(format: ”vasp”)
  • Special attributes:
    • totalCount: # entries
    • pageInfo: pagination

Incude the special attributes like this: