Fig. 2
From: Machine learning of 27Al NMR electric field gradient tensors for crystalline structures from DFT
(a) VASP calculated |CQ| (MHz) versus experimental |CQ| (MHz). (b) CASTEP calculated |CQ| (MHz) versus experimental |CQ| (MHz). (c) CASTEP calculated CQ (MHz) versus VASP calculated CQ (MHz). In plots (a) and (b), the outlier species are highlighted in red.
