fig4

Figure 4. Predicted and DFT reference ELF fields for representative AuGa and Ca templates. Isosurfaces are rendered at ELF = 0.70 for AuGa and ELF = 0.55 for Ca. Surface color represents ELF values on the row-specific scales shown at right. Au, Ga, and Ca atoms are shown in gold, green, and blue, respectively. Although AuGa has the larger scalar global maximum, it does not form a pronounced basin in an open interstitial region; Ca exhibits a clear open-interstitial ELF basin. The dashed leaders identify the global ELF maxima and report their values. DFT: Density functional theory; ELF: electron localization function.