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. 2022 Nov 28;9:718. doi: 10.1038/s41597-022-01832-2

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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. 5 — The chemical space of RedDB, as visualized by the ChemPlot using the UMAP dimensionality reduction technique in combination with the tailored similarity method. The color bar on the right shows the DFT-calculated ΔE_rxn values in Hartree as obtained by using Eq. (1).