18-Mar-2024, 16:29:24
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Traditional ML algorithm Performance
Dataset Size = 800
c term coefficient = 0.026879340201394396
bv term coefficient = 4.2698558364649815
ang term coefficient = 0.09630175668963992
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Training set
Set size = 480
R2 = 0.936
MAE = 0.125
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 = 160
R2 = 0.934
MAE = 0.129
RMSE = 0.159
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.159
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Test set
Set size = 160
R2 = 0.902
MAE = 0.140
RMSE = 0.184
Mean Bias Error = -0.025
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.182
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.650 eV    (index=14)
02) 265.vasp    Error: -0.613 eV    (index=43)
03) 712.vasp    Error: -0.580 eV    (index=149)
