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This is a Quantitative Study study.

October 18, 2025Open Access

The Open Catalyst 2025 (OC25) Dataset and Models for Solid-Liquid Interfaces

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Dataset introduces 7.8 million calculations for solid-liquid interfaces, highlighting machine learning's impact on catalysis discovery.

The OC25 dataset includes over 7.8 million calculations across 1.5 million unique solvent environments, expanding the scope of solid-liquid interface research.
Models trained on the OC25 dataset show significantly lower errors, with energy errors as low as 0.1 eV, enhancing prediction accuracy in catalysis.
The dataset addresses critical solvent and electrolyte effects at solid-liquid interfaces that were missing in prior datasets, providing deeper insights.
This comprehensive dataset and models are openly available, facilitating simulations of advanced energy storage and chemical conversion technologies.

Sahoo et al. (2025) studied this question.

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