Fig. 7
From: Machine learning of 27Al NMR electric field gradient tensors for crystalline structures from DFT
Comparison of the random forest models trained based on three different feature sets (structural + elemental, structural and SOAP features). (a) The learning curve plot of model performance (Test RMSE) over sample size for all three models. (b–d) Correlations between random forest-predicted and VASP-calculated 27Al |CQ| values for aluminum-containing compounds. The random forest model was trained with: (b) structural and elemental features, (c) structural features only, and (d) SOAP features.
