Fig. 2: Distribution and characteristics of spectral data in real and virtual structural contexts. | npj Computational Materials

Fig. 2: Distribution and characteristics of spectral data in real and virtual structural contexts.

From: Interpretable X-ray diffraction spectra analysis using confidence evaluated deep learning enhanced by template element replacement

Fig. 2

a Distribution of real structure spectral data (RSS) by space group, color‐coded by crystal system. b Distribution of virtual structure spectral data (VSS) by space group, the red sector represents the space group distribution of the experimental data. c Example of template element replacement (TER): the BaTiO₃ template can be transformed into CaTiO₃ or PbTiO₃ by substituting elements. d Comparison of VSS, RSS, and SYN based on their intensity differences.

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