. 2017 Nov 7;14(1):255–273. doi: 10.1021/acs.jctc.7b00779

Table 8. Mean Absolute Errors (kJ/mol for the Energies, E, and kJ/(mol nm) for the Forces, F) in the Prediction of the Quantities Indicated in the First Column, for the Model Indicated in the First Row Trained Using the Four-Objective Fitting 4-o(32H₂O/128H₂O).

test set	14-1	12-1	10-1	8-1	6-1	14b-1	12b-1	10b-1	8b-1	6b-1	Exp-1	Exp2-1
E(6H₂O)	62.93	47.92	31.47	46.79	150.95	49.85	51.59	53.88	57.08	61.65	38.96	34.45
E(16H₂O)	48.96	47.97	49.55	61.90	105.31	62.61	63.37	64.39	65.81	67.84	57.77	55.63
E(32H₂O)	47.78	46.17	45.04	46.24	57.78	46.00	46.23	46.56	47.03	47.80	44.67	44.12
E(64H₂O)	50.95	49.08	46.69	44.29	43.61	43.77	43.80	43.85	43.94	44.12	43.61	43.59
E(128H₂O)	50.35	48.36	46.45	45.72	53.72	45.28	45.43	45.63	45.95	46.51	44.52	44.26
F(Zn, 6H₂O)	327.64	274.35	223.32	185.69	198.66	177.43	178.21	179.42	181.62	186.26	174.29	174.07
F(Zn, 16H₂O)	327.38	282.93	241.33	208.37	212.90	203.20	203.36	203.76	204.68	206.98	203.66	204.60
F(Zn, 32H₂O)	321.05	274.73	231.99	200.83	206.63	195.50	195.77	196.27	197.44	199.95	196.09	197.21
F(Zn, 64H₂O)	322.22	275.33	231.20	198.14	202.86	193.49	193.69	194.08	194.84	197.11	194.02	195.35
F(Zn, 128H₂O)	321.93	274.64	230.37	198.69	201.52	193.50	193.63	193.96	194.89	197.42	194.27	195.60
F(6O, 6H₂O)	1326.13	1231.41	1117.21	984.41	876.50	938.52	942.65	948.91	959.33	979.15	920.07	916.11
F(6O, 16H₂O)	1404.42	1309.95	1196.19	1064.08	956.60	1018.41	1022.52	1028.76	1039.13	1058.86	1000.02	996.08
F(6O, 32H₂O)	1429.27	1334.73	1220.76	1088.18	980.36	1042.32	1046.45	1052.71	1063.12	1082.94	1023.88	1019.93
F(6O, 64H₂O)	1422.20	1327.51	1213.41	1080.74	972.86	1034.88	1039.01	1045.27	1055.68	1075.50	1016.42	1012.47
F(6O, 128H₂O)	1420.76	1326.11	1211.99	1079.30	971.52	1033.51	1037.63	1043.89	1054.28	1074.06	1015.08	1011.13
F(12H, 6H₂O)	351.11	362.23	381.43	419.41	512.29	421.22	422.85	425.12	428.55	434.59	411.19	406.56
F(12H, 16H₂O)	398.68	409.88	429.15	466.91	558.59	468.70	470.31	472.56	475.96	481.95	458.77	454.18
F(12H, 32H₂O)	403.08	414.87	435.00	474.14	568.32	475.99	477.65	479.96	483.47	489.63	465.74	461.00
F(12H, 64H₂O)	402.56	414.09	433.86	472.39	565.41	474.23	475.87	478.17	481.63	487.71	464.08	459.40
F(12H, 128H₂O)	402.28	413.73	433.40	471.74	564.75	473.57	475.21	477.50	480.97	487.05	463.45	458.80

Table 8. Mean Absolute Errors (kJ/mol for the Energies, E, and kJ/(mol nm) for the Forces, F) in the Prediction of the Quantities Indicated in the First Column, for the Model Indicated in the First Row Trained Using the Four-Objective Fitting 4-o(32H2O/128H2O).

Table 8. Mean Absolute Errors (kJ/mol for the Energies, E, and kJ/(mol nm) for the Forces, F) in the Prediction of the Quantities Indicated in the First Column, for the Model Indicated in the First Row Trained Using the Four-Objective Fitting 4-o(32H₂O/128H₂O).