File Name : sm_fig1.jpg

Caption : scatter plots of the energies and forces obtained using gap as a function of the corresponding dft values. values are computed on the training (left) and validation (right) datasets.

File Name : sm_fig2.jpg

Caption : (top panels) absolute values of the errors of energies and atomic forces as a function of the corresponding dft values for a set of 300 a-bn structures with varying c-content. (bottom panels) cumulative distribution functions of the absolute values of errors of energies and forces as extracted from the same set of generated atomistic samples.

File Name : sm_fig3.jpg

Caption : (a) rdf for specific atomic bonding; (b) average coordination number versus carbon-content, (c) evolution of the number of chemical bonds with c concentration; (d) evolution of the ratio number of sp2-hybridized bonds with sp3-hybridized bonds with c concentration.

File Name : sm_fig4.jpg

Caption : diffusivity of atoms as a function of temperature for different samples of α-bn:c. the values have been averaged over 5 samples for each given c-content. vertical bars show the statistical error.