Table 5.

Properties of ML models compared to experiments and other popular water models

	Exp	ML-BOP	ML-BOP/dih	ML-mW	mW	TIP4P/2005	MB-pol	iAMOEBA	SPC/E	TIP3P
Neighbors (3.3 Å cutoff)	4.51a	4.66	4.67	4.58	4.49	4.44	4.58	4.46	4.41	4.55
D298 K (×10−5 cm2 s−1)	2.3b	3.0	3.0	4.7	6.4	2.1	2.2	2.5	2.5	5.2
ρ298K,1atm (kg m−3)b	997.0	995.6	996.5	997.0	997.3	993	1007	997	994	982
ρmax (kg m−3)c	999.9	998.3	999.0	998.5	1003.8	1001	1014	999.9	1012	1038
TMD (K)c	277	276	278	279	251	278	258	277	241	182
ΔHvap (kcal mol−1)	10.52	10.01	10.01	10.30	10.66	11.98	10.1	10.94	11.69	10.49
Tm (K)	273	273	273	289	273d	252	264	261	215	146
TMD—Tm (K)	4	3	5	−10	−24	26	−6	16	26	36
ΔHmelt (kcal mol−1)c	1.44	1.23	1.23	1.40	1.26	1.16	–	1.19	0.74	0.30
ΔSmelt (cal mol−1K−1)	5.27	4.52	4.52	4.84	4.60	4.6	–	4.56	3.44	2.06
ρliq at Tm (kg m−3)c	999.8	997.95	998.0	998.5	1001.0	993	1013	999	1011	1017
ρIh at Tm (kg m−3)c	917	929	930	928	978	921	920	929	950	947
ΔVmelt (cm3 mol−1)	−1.61e	−1.35	−1.39	−1.38	−0.42	−1.42	−1.80	−1.36	−1.14	−1.31
(dp/dT)melt (bar K−1)	−137f	−141	−136	−146	−463	−135	–	−141	−126	−66

^aref. ²³

^bref. ²⁰

^cProperties that are included in the training of ML models

^dref. ⁶⁴

^eref. ⁶³

^fref. ⁵⁹

Properties comparison from experiments⁵⁵, popular polarizable^{8, 19} and non-polarizable models²⁶