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. 2022 Apr 21;9:185. doi: 10.1038/s41597-022-01288-4

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© The Author(s) 2022

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 — Comparison of GFN2-xTB (CREST) energies and single-point r2scan-3c (DFT) energies. (a) xTB vs. r2scan-3c energies for all geometries in the BACE-1 dataset. The ideal correlation is shown with a dashed white line. (b) Distribution of Spearman rank correlation coefficients ρ, measuring the accuracy of xTB energy ranking for each of the ensembles.