2. Comparison of MAE and Kendall’s τ for All Sets When Varying the QM Hamiltonian in the QM/MM RE-EDS Simulations .

set	QM Hamiltonian	MAE [kJ/mol]	Kendall’s τ
A	GFN1-xTB	3.2	0.87
	GFN2-xTB	2.2	1.00
B	GFN1-xTB	3.0	0.20
	GFN2-xTB	2.9	0.33
C	GFN1-xTB	3.0	0.93
	GFN2-xTB	5.5	0.29
	DFTB3	1.9	0.93

^aAdditional metrics are provided in Table S2 in the Supporting Information.