Table 3. Root-mean-square deviation (RMSD) for U_eq of the non-H atoms and U_iso of the H atoms in L-alanine, α-glycine and urea.

‘Target’ reference values are explained in Table S1 of the supporting information.

RMSD			IAMvsTAAM	IAMvsTarget	TAAMvsTarget
Ueq (Å−2)	Experimental	All compounds	0.0009	0.0088	0.0095
		L-Alanine	0.0010	0.0132	0.0141
		α-Glycine	0.0008	0.0023	0.0031
		Urea	0.0010	0.0023	0.0027
	Simulated	All compounds	0.00056	0.00029	0.00041
Uiso (Å−2)	Experimental	All compounds	0.005	0.019	0.015
		L-Alanine	0.006	0.016	0.011
		α-Glycine	0.002	0.003	0.003
		Urea	0.008	0.041	0.034
	Simulated	All compounds	0.0035	0.0040	0.0023