18-Mar-2024, 16:45:45
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Traditional ML algorithm Performance
Dataset Size = 900
c term coefficient = 0.02395967359738614
bv term coefficient = 4.563902583287557
ang term coefficient = 0.10010771020914083
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Training set
Set size = 540
R2 = 0.927
MAE = 0.131
RMSE = 0.169
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.169
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Validation set
Set size = 180
R2 = 0.932
MAE = 0.129
RMSE = 0.157
Mean Bias Error = 0.018
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.156
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Test set
Set size = 180
R2 = 0.915
MAE = 0.134
RMSE = 0.170
Mean Bias Error = 0.019
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.169
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OUTLIERS (TEST SET)
01) 856.vasp    Error: -0.764 eV    (index=177)
