Table 5.

Total number of function/gradient calls of geometry optimisation of molecular crystals using different preconditioning strategies. Convergence criterion was $\parallel \nabla E{\parallel }_{\infty }={1.0}^{-3}$ eV Å⁻¹.

System (# of atoms)	ID	Exp	FF/GAFF	Exp + FF/GAFF
xxii (60)	77	60	45	29
xxi (84)	291	164	134	77
xx (220)	174	169	16	45
xix (112)	193	137	73	29
xviii (184)	232	97	70	39