catalysis-hub-api

You can fetch catalysis reaction energies and activation barriers by sending POST requests with GraphQL queries to the public endpoint at https://api.catalysis-hub.org/graphql. This returns structured JSON containing reaction energy data for downstream analysis.

Querying DFT functional data for surface facets is done using GraphQL queries with built-in filters for surface, facet, and dftFunctional. This allows you to retrieve highly targeted catalysis systems and species data from the database.

No authentication is required to access Catalysis Hub publications and species data. The public GraphQL endpoint provides open access to query reactions, systems, and publications without needing API keys or tokens.

Yes, GraphQL queries support catalyst screening and literature cross-referencing by retrieving publications, reactions, and atomic structures. The structured JSON output enables data validation and integration into reproducible, data-driven research workflows.

A GraphQL API offers precise data retrieval by allowing specific queries for reactions, systems, and species with filters, unlike broader REST endpoints. This targeted approach returns structured JSON optimized for catalysis research workflows.

Filtering catalysis reactions by surface and facet relies on the available data within the Catalysis Hub database. Users are constrained by the existing DFT functional calculations and published atomic structures mapped to those specific surfaces.