22-Mar-2024, 14:07:25
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Traditional ML algorithm Performance
Dataset Size = 873
c term coefficient = 0.026508577676229637
bv term coefficient = 4.287195905303428
ang term coefficient = 0.09987463160156902
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Training set
Set size = 639
R2 = 0.935
MAE = 0.126
RMSE = 0.162
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.162
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Validation set
Set size = 213
R2 = 0.924
MAE = 0.129
RMSE = 0.166
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.166
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Test set
Set size = 213
R2 = 0.079
MAE = 1.688
RMSE = 1.889
Mean Bias Error = -1.688
Mean Absolute Percentage Error = 0.401
Error Standard Deviation = 0.849
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OUTLIERS (TEST SET)
01) 13.vasp    Error: -2.913 eV    (index=13)
02) 14.vasp    Error: -3.942 eV    (index=14)
