Since the energetic description is considered more important than the structural description, minor discrepancies of the latter are assumed non-problematic.
The second most favorable configuration is the C$_{\text{i}}$ \hkl<1 1 0> DB followed by the C$_{\text{i}}$ bond-centered (BC) configuration.
For both configurations EA overestimates the energy of formation by approximately \unit[1]{eV} compared to DFT.
Thus, nearly the same difference in energy has been observed for these configurations in both methods.
However, we have found the BC configuration to constitute a saddle point within the EA description relaxing into the \hkl<1 1 0> configuration.
Due to the high formation energy of the BC defect resulting in a low probability of occurrence of this defect, the wrong description is not posing a serious limitation of the EA potential.
Since the energetic description is considered more important than the structural description, minor discrepancies of the latter are assumed non-problematic.
The second most favorable configuration is the C$_{\text{i}}$ \hkl<1 1 0> DB followed by the C$_{\text{i}}$ bond-centered (BC) configuration.
For both configurations EA overestimates the energy of formation by approximately \unit[1]{eV} compared to DFT.
Thus, nearly the same difference in energy has been observed for these configurations in both methods.
However, we have found the BC configuration to constitute a saddle point within the EA description relaxing into the \hkl<1 1 0> configuration.
Due to the high formation energy of the BC defect resulting in a low probability of occurrence of this defect, the wrong description is not posing a serious limitation of the EA potential.