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. 2017 Dec 5;7:16991. doi: 10.1038/s41598-017-17299-w

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© The Author(s) 2017

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 made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted 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/.

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Mean absolute errors of R3DVS, SOAP and CM regressions of (a) Hartree energy (classical electron-electron electrostatic energy), (b) exchange-correlation energy term (see Eq. (5)), (c) electrostatic energy of ion cores, (d) sum of the one-electron orbital energies, (e) cohesive energy, and (f) band gap. The horizontal axis indicates number of the training samples, which do not count the rotated replicas.