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. 2020 Oct 29;11:5461. doi: 10.1038/s41467-020-19168-z

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© The Author(s) 2020

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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Fig. 3 — Scatterplots of Cartesian force components for a test set of structures, which has not been included in the fit, comparing DFT + MBD computations with the prediction from GAP + R6. Data are shown for different sets of the GAP–RSS-generated (panel a) and manually constructed (panel b) parts of the database. The insets show kernel-density estimates (“smoothed histograms”) of absolute errors with the same colour coding. Note the difference in absolute scales for the force components between the two panels.