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catalysis-hub-api

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Query computational catalysis reaction data via Catalysis Hub GraphQL

When to use

• Query DFT-computed reaction energies and barriers
• Search reactions by surface composition
• Search reactions by chemical composition
• Query publications linked to reaction data
• Catalyst screening for target reactions
• DFT validation against published values
• Retrieve adsorption energies for scaling relations
• Literature discovery by year or linked reactions

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