Fig. 5. Illustration of the Rad-6 chemical space as an interpolated height profile.

a kPCA as in Fig. 3 showing the DFT reference intensive atomization energies AE/N (in eV). b Prediction from the ML model using an intensive kernel and a small intensively selected training set of only 1000 molecules with UFF geometries. c Respective differences (DFT-ML). Here, the range of the colorbar is shifted but the scale is the same.