19-Mar-2024, 11:02:32
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Traditional ML algorithm Performance
Dataset Size = 1000
c term coefficient = 0.02424433050429834
bv term coefficient = 4.558343334693245
ang term coefficient = 0.09825905961725957
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Training set
Set size = 600
R2 = 0.927
MAE = 0.129
RMSE = 0.162
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.162
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Validation set
Set size = 200
R2 = 0.931
MAE = 0.133
RMSE = 0.177
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.177
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Test set
Set size = 200
R2 = 0.925
MAE = 0.132
RMSE = 0.168
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.167
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OUTLIERS (TEST SET)
01) 856.vasp    Error: -0.768 eV    (index=177)
