18-Mar-2024, 16:29:25
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Traditional ML algorithm Performance
Dataset Size = 800
c term coefficient = 0.02397135215306847
bv term coefficient = 4.647251126916769
ang term coefficient = 0.09237708808105721
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Training set
Set size = 480
R2 = 0.925
MAE = 0.132
RMSE = 0.165
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.165
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Validation set
Set size = 160
R2 = 0.940
MAE = 0.120
RMSE = 0.154
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.154
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Test set
Set size = 160
R2 = 0.929
MAE = 0.135
RMSE = 0.182
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.182
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.566 eV    (index=44)
02) 46.vasp    Error: -0.679 eV    (index=86)
03) 625.vasp    Error: -0.798 eV    (index=123)
