Fig. 2
From: Second-harmonic generation tensors from high-throughput density-functional perturbation theory
(a) Comparison of the KP effective coefficient between experimental values found in refs. 11,12 and the DFPT values of the present DB. The inset provides a closer view of the lowest values. The Spearman’s rank correlation coefficient (rs) is indicated to illustrate the accuracy of the ranking. (b) Comparison of the KP effective coefficient between theoretical values from ref. 14 (blue) and ref. 15 (green) and the DFPT values of our DB. The Spearman’s rank correlation coefficient (rs) as well as the mean absolute error (MAE) and root mean square error (RMSE) are indicated to illustrate the quality of the ranking.
