18-Mar-2024, 15:55:49
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Traditional ML algorithm Performance
Dataset Size = 500
c term coefficient = 0.023073116450769506
bv term coefficient = 5.003953393019517
ang term coefficient = 0.08906081319710901
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Training set
Set size = 300
R2 = 0.932
MAE = 0.129
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 = 100
R2 = 0.915
MAE = 0.135
RMSE = 0.164
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.164
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Test set
Set size = 100
R2 = 0.934
MAE = 0.142
RMSE = 0.183
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.054
Error Standard Deviation = 0.183
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.557 eV    (index=44)
02) 46.vasp    Error: -0.674 eV    (index=86)
