18-Mar-2024, 16:02:46
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Traditional ML algorithm Performance
Dataset Size = 600
c term coefficient = 0.027073668231149865
bv term coefficient = 4.163022689239312
ang term coefficient = 0.09478430851474953
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Training set
Set size = 360
R2 = 0.940
MAE = 0.128
RMSE = 0.163
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.163
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Validation set
Set size = 120
R2 = 0.946
MAE = 0.114
RMSE = 0.151
Mean Bias Error = -0.011
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.150
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Test set
Set size = 120
R2 = 0.905
MAE = 0.147
RMSE = 0.192
Mean Bias Error = -0.039
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.188
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.654 eV    (index=14)
02) 265.vasp    Error: -0.616 eV    (index=43)
