Table 2. Assessment of Surrogate Methods in the Low-Energy Regime ΔẼ ≤ 10 kcal/mol^a.

	cis			trans
Surrogate	MAE	Av bb-RMSD	NLM	MAE	Av bb-RMSD	NLM
GAFF AM1-BCC	7.1 ± 3.1	0.48 ± 0.25	10	5.9 ± 4.3	0.41 ± 0.12	15
GAFF HF/6-31G(d) RESP	6.1 ± 7.6	0.29 ± 0.25	10	6.1 ± 4.9	0.35 ± 0.17	29
AMOEBApro13	3.6 ± 4.1	0.36 ± 0.11	23	4.8 ± 4.7	0.27 ± 0.16	49
PM6	3.7 ± 4.6	0.37 ± 0.14	25	4.4 ± 3.4	0.23 ± 0.16	32
PM7	5.5 ± 6.7	0.43 ± 0.18	31	2.6 ± 1.9	0.21 ± 0.06	13
DFTB3-D3(BJ)	6.9 ± 4.7	0.36 ± 0.21	34	6.0 ± 6.7	0.36 ± 0.22	45
B3LYP/6-31G	1.6 ± 2.8	0.16 ± 0.17	30	1.1 ± 0.9	0.13 ± 0.13	35
B3LYP/6-31G(d,p), reference			27			21

^aN_LM is the number of local minima within the range. in kcal/mol, where and are the respective cis or trans putative GM found over the entire test set. The energies of the surrogate and the reference are compared according to the smallest bb-RMSD match, whose average value and standard deviation are reported in Å.