18-Mar-2024, 15:55:47
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Traditional ML algorithm Performance
Dataset Size = 500
c term coefficient = 0.026619903839443907
bv term coefficient = 4.174139833576577
ang term coefficient = 0.09732485907865181
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Training set
Set size = 300
R2 = 0.933
MAE = 0.128
RMSE = 0.164
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.164
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Validation set
Set size = 100
R2 = 0.938
MAE = 0.123
RMSE = 0.156
Mean Bias Error = 0.017
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.156
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Test set
Set size = 100
R2 = 0.912
MAE = 0.144
RMSE = 0.190
Mean Bias Error = -0.035
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.187
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.645 eV    (index=14)
02) 265.vasp    Error: -0.605 eV    (index=43)
