Table 3.

RMSE of energies and forces on liquid water and the three ices in units of [meV/molecule] and [meV/Å], with energy errors normalized by the number of molecules in the system.

System		NequIP, a)	NequIP, b)	NequIP, c)	DeepMD
Liquid Water	Energy	–	1.6	1.7	1.0
	Forces	11.9	49.4	11.6	40.4
Ice Ih (b)	Energy	–	2.5	4.3	0.7
	Forces	10.2	55.8	9.9	43.3
Ice Ih (c)	Energy	–	3.9	10.2	0.7
	Forces	12.0	27.7	11.7	26.8
Ice Ih (d)	Energy	–	2.6	12.7	0.8
	Forces	9.8	23.2	9.5	25.4

Note that the NequIP models were trained on <0.1% of the training data of DeepMD. NequIP model (a) refers to loss function weighting λ_F = 1, λ_E = 0, model (b) to λ_F = 100, λ_E = 1, and model c) to λ_F = 100, 000, λ_E = 1.