Journal ID (nlm-ta): Sci Data
Journal ID (iso-abbrev): Sci Data
Title:
Scientific Data
Publisher:
Nature Publishing Group UK
(London
)
ISSN
(Electronic):
2052-4463
Publication date
(Electronic):
8
September
2020
Publication date PMC-release: 8
September
2020
Publication date Collection: 2020
Volume: 7
Electronic Location Identifier: 300
Affiliations
[1
]GRID grid.5333.6, ISNI 0000000121839049, National Centre for Computational Design and Discovery of Novel Materials (MARVEL),
École Polytechnique Fédérale de Lausanne, ; CH-1015 Lausanne, Switzerland
[2
]GRID grid.5333.6, ISNI 0000000121839049, Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de
l’Ingénieur, École Polytechnique Fédérale de Lausanne, ; CH-1015 Lausanne, Switzerland
[3
]GRID grid.5333.6, ISNI 0000000121839049, Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques,
École Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, ; Sion, CH-1951 Valais Switzerland
[4
]GRID grid.133342.4, ISNI 0000 0004 1936 9676, Microsoft Station Q, University of California, ; Santa Barbara, California 93106-6105 USA
[5
]GRID grid.7400.3, ISNI 0000 0004 1937 0650, Department of Chemistry, , University of Zürich, ; Zürich, Switzerland
[6
]GRID grid.6441.7, ISNI 0000 0001 2243 2806, Vilnius University Institute of Biotechnology, Saulėtekio al. 7, ; LT-10257 Vilnius, Lithuania
[7
]GRID grid.38142.3c, ISNI 000000041936754X, John A. Paulson School of Engineering and Applied Sciences, , Harvard University, ; Cambridge, Massachusetts 02138 United States
[8
]GRID grid.420831.c, ISNI 0000 0004 0529 6285, Robert Bosch LLC, Research and Technology Center North America, 255 Main St, ; Cambridge, Massachusetts 02142 USA
Author information
Article
Publisher ID:
638
DOI: 10.1038/s41597-020-00638-4
PMC ID: 7479590
PubMed ID: 31896794
SO-VID: 1625b05e-c60d-4682-a8f5-fd585877c1bc
Copyright © © The Author(s) 2020
License:
Open Access This article is licensed under a Creative Commons Attribution 4.0 International License,
which permits use, sharing, adaptation, distribution and reproduction in any medium
or format, as long as you give appropriate credit to the original author(s) and the
source, provide a link to the Creative Commons license, and indicate if changes were
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use, you will need to obtain permission directly from the copyright holder. To view
a copy of this license, visit
http://creativecommons.org/licenses/by/4.0/.
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
Funded by: This work is supported by the MARVEL National Centre for Competency in Research funded
by the Swiss National Science Foundation (grant agreement ID~51NF40-182892), the European
Centre of Excellence MaX ``Materials design at the Exascale' (grant no.~824143)
and by the Swiss Platform for Advanced Scientific Computing (PASC).
