Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML showcase datasets

Molecular dipole moments of the QM7b dataset, a random sample of 21'000 molecules from the QM9 dataset, and the MuML showcase set (including the four challenge series) described in the linked publication.

Identifier
Source https://archive.materialscloud.org/record/2020.56
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:406
Provenance
Creator Veit, Max; Wilkins, David M.; Yang, Yang; DiStasio Jr., Robert A.; Ceriotti, Michele
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering