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Query computational catalysis reaction data via Catalysis Hub GraphQL
Passed 21 of 21 test cases with the skill, and 15 of 21 without it.
and 5 more in the full report
7 fixed16 passed either way0 still failing0 broke
Tokens, turns and time describe resource use, not a dollar price.
One of 5 test cases the skill fixed. Same model, same prompt, with and without the skill.
If I want to look up chemical species definitions in Catalysis Hub via GraphQL, which root query field should I specify?
| Checked | Without skill | With skill |
|---|---|---|
| The root query field for chemical species is species. | Missed | Passed |
The instructions your model reads when the skill loads.
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).
No authentication required. Catalysis Hub is a free public service with no API keys.
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).
| Query | Description |
|---|---|
reactions | DFT-computed reaction energies and barriers |
publications | Published studies linked to reaction data |
systems | Atomic structure data (ASE Atoms objects) |
species | Chemical species involved in reactions |
chemicalComposition, surfaceComposition, facet, reactionEnergy (eV), activationEnergy (eV), dftCode (e.g. Quantum-Espresso, VASP-5.4.4), dftFunctional (e.g. RPBE), reactants (JSON), products (JSON), Equation (e.g. 0.5O2(g) + * -> O*)
title, authors (JSON), journal, year (Int), doi, reactions (linked Reaction list)
test cases passed, vs 15 / 21 without
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