The first large-scale public catalytic dataset including magnetic effects spanning a diverse chemical space
AQCat25 is a large‑scale, publicly available dataset of 11 million density functional theory (DFT) calculations covering 40,000 intermediate-catalyst systems. Built to train large quantitative models (LQMs), AQCat25 brings unprecedented accuracy within this domain to a new design space, making in-silico discovery and optimization of new catalysts feasible at scale.
Together, these key features provide reliable reaction and barrier energies across a broader chemical space, enabling fast and accurate screening and design of catalysts.
AQCat25 is available free for non‑commercial research under the CC BY-NC-SA 4.0 license on Hugging Face. For commercial applications or to explore partnership opportunities to discover novel catalysts, please contact us directly. Our team will be more than happy to assist with licensing, support, and integration.
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More than 80% of all manufactured goods globally and almost all (>90%) chemicals produced worldwide rely on catalysis in their production. Better catalysts reduce energy use, cut emissions, and unlock new pathways for critical materials, including green hydrogen, sustainable aviation fuel, and more efficient ammonia for food production.
AQCat25 provides the depth and breadth needed to model these processes accurately, allowing R&D teams to screen candidates in silico before committing to costly synthesis and testing.
Here at SandboxAQ, we’re releasing AQCat25 to our partners and the world as the first step in reshaping catalyst design. Shortly after this launch, we’ll unveil a model trained on AQCat25, grounded in spin-polarized, high-accuracy energetics, to deliver rapid, reliable predictions across a wider chemical space. Expect new datasets, AI models, and transformative solutions to follow across the materials design pipeline from our team in the coming months.
If you’re interested to learn more about AQCat25, or to see how it or models trained on it might be expanded to include use cases of special interest to your business, we’d love to hear from you. Contact us at AQCat25@sandboxaq.com.
