18-Mar-2024, 16:14:12
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Traditional ML algorithm Performance
Dataset Size = 700
c term coefficient = 0.026486797958308522
bv term coefficient = 4.246709808305811
ang term coefficient = 0.09605673189294975
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Training set
Set size = 420
R2 = 0.939
MAE = 0.123
RMSE = 0.156
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.156
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Validation set
Set size = 140
R2 = 0.923
MAE = 0.138
RMSE = 0.187
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.187
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Test set
Set size = 140
R2 = 0.907
MAE = 0.142
RMSE = 0.185
Mean Bias Error = -0.029
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.183
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.645 eV    (index=14)
02) 265.vasp    Error: -0.605 eV    (index=43)
