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. 2021 Feb 10;8:55. doi: 10.1038/s41597-021-00833-x

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© The Author(s) 2021

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. 1 — Heatmaps of (a) dimer counts and (b) ΔCCSD(T) in kcal mol⁻¹ for DES370K. The rows and columns of the matrices correspond to the molecule classes of the two monomers. A full list of the monomer SMILES strings assigned to each molecule class is provided in the Supplementary Information. Figure made with Matplotlib⁹³ and Seaborn⁹⁴.