18-Mar-2024, 15:37:03
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Traditional ML algorithm Performance
Dataset Size = 1065
c term coefficient = 0.026553479470058886
bv term coefficient = 4.314699994549721
ang term coefficient = 0.09529489619509939
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Training set
Set size = 639
R2 = 0.931
MAE = 0.127
RMSE = 0.165
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.165
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Validation set
Set size = 213
R2 = 0.940
MAE = 0.123
RMSE = 0.157
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.157
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Test set
Set size = 213
R2 = 0.912
MAE = 0.133
RMSE = 0.173
Mean Bias Error = -0.020
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.172
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OUTLIERS (TEST SET)
01) 126.vasp    Error: -0.643 eV    (index=14)
02) 265.vasp    Error: -0.606 eV    (index=43)
03) 712.vasp    Error: -0.576 eV    (index=149)
