18-Mar-2024, 15:38:25
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Traditional ML algorithm Performance
Dataset Size = 100
c term coefficient = 0.02777836261380055
bv term coefficient = 4.8988419009796855
ang term coefficient = 0.0656790666618143
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Training set
Set size = 60
R2 = 0.885
MAE = 0.126
RMSE = 0.161
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.161
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Validation set
Set size = 20
R2 = 0.929
MAE = 0.116
RMSE = 0.161
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.052
Error Standard Deviation = 0.161
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Test set
Set size = 20
R2 = 0.837
MAE = 0.149
RMSE = 0.204
Mean Bias Error = -0.042
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.200
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.624 eV    (index=14)
