MaterialsAtlas Dataset

AQCat25

Name: AQCat25
Published: 2026-06-13T19:14:45.744810+00:00
License: See Hugging Face card

catalysisquantum-chemistryhuggingfacemlipdatasetsmaterials-dataresearch-grade

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AQCat25 is a research-grade quantum catalysis dataset focused on large catalysis-oriented quantum-chemistry dataset for adsorption, reactivity, and atomistic ML model development. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: AQCat25. Materials dataset resource. https://huggingface.co/datasets/SandboxAQ/aqcat25-dataset

Acknowledgement: Curated by MaterialsAtlas Open Resources from public data portals, official project pages, benchmark suites, repositories, and publication-linked archives.

TypeDataset

DomainCatalysis dataset

LicenseSee Hugging Face card

Contributorshuggingface:datasets/SandboxAQ/aqcat25-dataset