ChemistryAtlas Dataset

OrbNet Denali

Quantum chemistryDFTsemiempiricallarge scale
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Large quantum chemistry dataset supporting OrbNet Denali models for fast electronic-structure-quality predictions.

Category: Quantum chemistry.

Citation: Qiao et al., J Chem Phys 2022; Zenodo dataset.

TypeDataset
DomainQuantum chemistry
LicenseCC BY 4.0
ContributorsQiao, Welborn, Anandkumar, Manby, Miller group