Fig. 3
From: Machine learning of 27Al NMR electric field gradient tensors for crystalline structures from DFT
Correlation of experimentally reported values for ηQ with DFT calculated ηQ. (a) VASP calculated versus experimentally-reported values; (b) CASTEP-calculated versus experimentally-reported values; and (c) correlation of CASTEP versus VASP values for ηQ.
