18-Mar-2024, 15:37:03
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Traditional ML algorithm Performance
Dataset Size = 1065
c term coefficient = 0.026508577676229637
bv term coefficient = 4.287195905303428
ang term coefficient = 0.09987463160156902
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Training set
Set size = 639
R2 = 0.935
MAE = 0.126
RMSE = 0.162
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.162
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Validation set
Set size = 213
R2 = 0.924
MAE = 0.129
RMSE = 0.166
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.166
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Test set
Set size = 213
R2 = 0.912
MAE = 0.133
RMSE = 0.173
Mean Bias Error = -0.018
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.172
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.648 eV    (index=14)
02) 265.vasp    Error: -0.609 eV    (index=43)
03) 712.vasp    Error: -0.568 eV    (index=149)
