Fig. 1
From: Machine learning of 27Al NMR electric field gradient tensors for crystalline structures from DFT
(a) VASP calculated σiso (ppm) versus experimental δiso (ppm). (b) CASTEP calculated σiso (ppm) versus experimental δiso (ppm). (c) CASTEP calculated σiso (ppm) versus VASP calculated σiso (ppm). In plot (a) and (b), the outlier species are highlighted in red. Outliers identified by a standardized residual plot with a 99% confidence range are shown in red. (see Supplementary Information, Figure S1).
