18-Mar-2024, 15:55:48
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Traditional ML algorithm Performance
Dataset Size = 500
c term coefficient = 0.02320767338951847
bv term coefficient = 4.824137181792744
ang term coefficient = 0.08939054085987368
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Training set
Set size = 300
R2 = 0.926
MAE = 0.134
RMSE = 0.168
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.168
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Validation set
Set size = 100
R2 = 0.938
MAE = 0.119
RMSE = 0.153
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.152
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Test set
Set size = 100
R2 = 0.935
MAE = 0.142
RMSE = 0.182
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.053
Error Standard Deviation = 0.182
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.555 eV    (index=44)
02) 46.vasp    Error: -0.679 eV    (index=86)
