18-Mar-2024, 16:14:12
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Traditional ML algorithm Performance
Dataset Size = 700
c term coefficient = 0.02362167113160323
bv term coefficient = 4.530915056161035
ang term coefficient = 0.09971516013690605
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Training set
Set size = 420
R2 = 0.923
MAE = 0.139
RMSE = 0.177
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.177
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Validation set
Set size = 140
R2 = 0.936
MAE = 0.127
RMSE = 0.156
Mean Bias Error = 0.023
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.155
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Test set
Set size = 140
R2 = 0.944
MAE = 0.118
RMSE = 0.154
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.042
Error Standard Deviation = 0.154
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OUTLIERS (TEST SET)
01) 1049.vasp    Error: 0.467 eV    (index=15)
