Catalysis Hub GraphQL API Guide

Overview

Catalysis Hub is an open-access database of DFT-calculated reaction energies and activation barriers for heterogeneous catalysis, developed at SUNCAT Center (Stanford/SLAC). It aggregates computational results from published studies, enabling researchers to search, compare, and reuse DFT data for catalyst screening and mechanism validation.

The GraphQL endpoint provides structured access to reactions, publications, and atomic structures. All data is linked to peer-reviewed publications and includes computational details (DFT code, XC functional, surface facet, coverage).

Authentication

No authentication required. Catalysis Hub is a free public service with no API keys.

GraphQL Schema

Endpoint: https://api.catalysis-hub.org/graphql

All queries use HTTP POST with a JSON query field. Responses follow the Relay connection pattern (edges/node).

Root Query Types