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Figure 3
Box and whisker plot showing the extent of structural change resulting from DFT geometry optimization, as quantified by the VC-PWDF score between the provided and optimized structures for each candidate. The boxes show the interquartile ranges, the whiskers encompass 95% of the data, and remaining outliers are shown as individual points.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
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