18-Mar-2024, 15:50:05
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Traditional ML algorithm Performance
Dataset Size = 400
c term coefficient = 0.026357660017997164
bv term coefficient = 4.1820081301542
ang term coefficient = 0.09775571514454376
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Training set
Set size = 240
R2 = 0.927
MAE = 0.129
RMSE = 0.167
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.167
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Validation set
Set size = 80
R2 = 0.940
MAE = 0.126
RMSE = 0.162
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.162
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Test set
Set size = 80
R2 = 0.908
MAE = 0.151
RMSE = 0.202
Mean Bias Error = -0.054
Mean Absolute Percentage Error = 0.050
Error Standard Deviation = 0.194
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.649 eV    (index=14)
02) 265.vasp    Error: -0.608 eV    (index=43)
