Table 5 Properties of ML models compared to experiments and other popular water models

Neighbors (3.3 Å cutoff)

4.51^a

4.66

4.67

4.58

4.49

4.44

4.58

4.46

4.41

4.55

D_298 K (×10⁻⁵ cm² s⁻¹)

2.3^b

3.0

3.0

4.7

6.4

2.1

2.2

2.5

2.5

5.2

ρ_298K,1atm (kg m⁻³)^b

997.0

995.6

996.5

997.0

997.3

993

1007

997

994

982

ρ_max (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

ΔH_vap (kcal mol⁻¹)

10.52

10.01

10.01

10.30

10.66

11.98

10.1

10.94

11.69

10.49

T_m (K)

273

273

273

289

273^d

252

264

261

215

146

TMD—T_m (K)

4

3

5

−10

−24

26

−6

16

26

36

ΔH_melt (kcal mol⁻¹)^c

1.44

1.23

1.23

1.40

1.26

1.16

–

1.19

0.74

0.30

ΔS_melt (cal mol⁻¹K⁻¹)

5.27

4.52

4.52

4.84

4.60

4.6

–

4.56

3.44

2.06

ρ_liq at T_m (kg m⁻³)^c

999.8

997.95

998.0

998.5

1001.0

993

1013

999

1011

1017

ρ_Ih at T_m (kg m⁻³)^c

917

929

930

928

978

921

920

929

950

947

ΔV_melt (cm³ mol⁻¹)

−1.61^e

−1.35

−1.39

−1.38

−0.42

−1.42

−1.80

−1.36

−1.14

−1.31

(dp/dT)_melt (bar K⁻¹)

−137^f

−141

−136

−146

−463

−135

–

−141

−126

−66