Fig. 8. Comparison ML models trained on the Rad-6 and the Rad-6-BS databases.

a Learning curves for AE predictions of using the extensive kernel with an extensive FPS split and DFT geometries. b Same as (a) but for the intensive kernel with an intensive FPS split. c Correlation plot of MAE RE vs MAE AE for both Rad-6 and Rad-6-BS. Blue lines represent results obtained with the extensive kernel (crosses for Rad-6 and stars for Rad-6-BS) in (a) and (c). Red circles correspond to the intensive kernel with Rad-6 and orange diamonds to the intensive kernel with Rad-6-RE.