18-Mar-2024, 16:02:47
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Traditional ML algorithm Performance
Dataset Size = 600
c term coefficient = 0.024008924001291867
bv term coefficient = 4.435768504372564
ang term coefficient = 0.09914396483769174
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Training set
Set size = 360
R2 = 0.929
MAE = 0.138
RMSE = 0.174
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.174
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Validation set
Set size = 120
R2 = 0.942
MAE = 0.124
RMSE = 0.156
Mean Bias Error = 0.016
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.155
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Test set
Set size = 120
R2 = 0.946
MAE = 0.116
RMSE = 0.151
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.151
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OUTLIERS (TEST SET)
01) 1049.vasp    Error: 0.459 eV    (index=15)
