22-Mar-2024, 14:07:26
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Traditional ML algorithm Performance
Dataset Size = 873
c term coefficient = 0.0268364685783091
bv term coefficient = 4.385147933479994
ang term coefficient = 0.09325697564028501
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Training set
Set size = 639
R2 = 0.934
MAE = 0.127
RMSE = 0.165
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.165
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Validation set
Set size = 213
R2 = 0.929
MAE = 0.126
RMSE = 0.156
Mean Bias Error = 0.013
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.155
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Test set
Set size = 213
R2 = 0.237
MAE = 1.506
RMSE = 1.719
Mean Bias Error = -1.506
Mean Absolute Percentage Error = 0.350
Error Standard Deviation = 0.830
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OUTLIERS (TEST SET)
01) 13.vasp    Error: -2.697 eV    (index=13)
02) 14.vasp    Error: -3.761 eV    (index=14)
