ChemistryAtlas Dataset

QM7-X

Quantum chemistryDFTnon-equilibriumforces
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Quantum chemistry dataset with equilibrium and non-equilibrium structures for small organic molecules, including energies and forces.

Category: Quantum chemistry.

Citation: Hoja et al., Sci Data 2021.

TypeDataset
DomainQuantum chemistry
LicenseCC BY 4.0
ContributorsHoja, Medrano Sandonas, Ernst, Vazquez-Mayagoitia, DiStasio, Tkatchenko