Table 1.

MAE values with the variations of bond-type embedding

Bond embedding	Test MAE (O DB) [eV]	Test MAE (OH DB) [eV]
Without bond-type embedding	0.86	0.49
Bond-type (C, M, CH)	0.44	0.30
Bond-type (C, M, CH, NB)	0.33	0.07

C covalent bond, M metallic bond, CH chemisorption, NB nonbonded interaction.