18-Mar-2024, 15:44:53
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Traditional ML algorithm Performance
Dataset Size = 300
c term coefficient = 0.02315614390592861
bv term coefficient = 4.911626053059331
ang term coefficient = 0.09234809810780208
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Training set
Set size = 180
R2 = 0.909
MAE = 0.140
RMSE = 0.181
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.181
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Validation set
Set size = 60
R2 = 0.930
MAE = 0.130
RMSE = 0.169
Mean Bias Error = 0.027
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.167
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Test set
Set size = 60
R2 = 0.941
MAE = 0.136
RMSE = 0.176
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.053
Error Standard Deviation = 0.175
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.550 eV    (index=44)
