18-Mar-2024, 16:02:47
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Traditional ML algorithm Performance
Dataset Size = 600
c term coefficient = 0.026566773064510125
bv term coefficient = 4.344122716277544
ang term coefficient = 0.09632950096054327
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Training set
Set size = 360
R2 = 0.944
MAE = 0.123
RMSE = 0.159
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.159
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Validation set
Set size = 120
R2 = 0.933
MAE = 0.134
RMSE = 0.163
Mean Bias Error = 0.002
Mean Absolute Percentage Error = 0.050
Error Standard Deviation = 0.163
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Test set
Set size = 120
R2 = 0.906
MAE = 0.147
RMSE = 0.190
Mean Bias Error = -0.036
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.187
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.650 eV    (index=14)
02) 265.vasp    Error: -0.613 eV    (index=43)
