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dc.contributor.author
Riniker, Sereina
dc.contributor.author
Thürlemann, Moritz
dc.contributor.contactPerson
Riniker, Sereina
dc.contributor.dataCollector
Thürlemann, Moritz
dc.contributor.projectLeader
Riniker, Sereina
dc.date.accessioned
2022-01-13T17:08:52Z
dc.date.available
2021-10-11T12:15:48Z
dc.date.available
2021-10-13T12:45:11Z
dc.date.available
2022-01-13T11:20:36Z
dc.date.available
2022-01-13T17:08:52Z
dc.date.issued
2021-10-11
dc.identifier.uri
http://hdl.handle.net/20.500.11850/509052
dc.identifier.doi
10.3929/ethz-b-000509052
dc.description.abstract
A dataset of 1'013'949 conformations featuring 311'781 molecules covering elements {H, C, N, O, F, S, Cl} with up to 20 heavy atoms including potential energies, gradients, and MBIS multipoles. The first part contains molecules taken from ChEMBL, part 2 contains molecules taken from GDB11 and a dimer dataset. The electrostatic potential surfaces are provided for the molecules in the test set (see associated publication for details). Conformations were generated with RDKit and calculations were run with PSI4. Level of Theory: PBE0-D3BJ/def2-TZVP
en_US
dc.format
application/x-hdf5
en_US
dc.format
text/plain
en_US
dc.language.iso
en
en_US
dc.publisher
ETH Zurich
en_US
dc.rights.uri
http://creativecommons.org/licenses/by-nc-sa/4.0/
dc.subject
QUANTUM CHEMISTRY
en_US
dc.subject
MACHINE LEARNING (ARTIFICIAL INTELLIGENCE)
en_US
dc.title
QM Dataset for Atomic Multipoles
en_US
dc.type
Dataset
dc.rights.license
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International
ethz.size
13.44 GB
en_US
ethz.code.ddc
DDC - DDC::5 - Science::540 - Chemistry
en_US
ethz.notes
2022-01-13: Additional data (part 2) added
en_US
ethz.publication.place
Zurich
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.
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ethz.date.retentionend
indefinite
en_US
ethz.date.retentionendDate
n/a
ethz.relation.isSupplementTo
https://arxiv.org/abs/2110.05417
ethz.date.deposited
2021-10-11T12:15:54Z
ethz.source
FORM
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2021-10-13T12:48:58Z
ethz.rosetta.lastUpdated
2024-02-02T15:59:35Z
ethz.rosetta.versionExported
true
ethz.COinS
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