22-Mar-2024, 14:07:29
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Traditional ML algorithm Performance
Dataset Size = 873
c term coefficient = 0.024506533129004564
bv term coefficient = 4.554136562647024
ang term coefficient = 0.09722359022581148
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Training set
Set size = 639
R2 = 0.929
MAE = 0.128
RMSE = 0.161
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.161
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Validation set
Set size = 213
R2 = 0.924
MAE = 0.130
RMSE = 0.165
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.165
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Test set
Set size = 213
R2 = 0.051
MAE = 1.706
RMSE = 1.918
Mean Bias Error = -1.706
Mean Absolute Percentage Error = 0.402
Error Standard Deviation = 0.876
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OUTLIERS (TEST SET)
01) 13.vasp    Error: -2.965 eV    (index=13)
02) 14.vasp    Error: -4.041 eV    (index=14)
