22-Mar-2024, 14:09:34
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Traditional ML algorithm Performance
Dataset Size = 922
c term coefficient = 0.024506533129004564
bv term coefficient = 4.554136562647024
ang term coefficient = 0.09722359022581148
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Training set
Set size = 639
R2 = 0.929
MAE = 0.128
RMSE = 0.161
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.161
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Validation set
Set size = 213
R2 = 0.934
MAE = 0.131
RMSE = 0.174
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.174
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Test set
Set size = 213
R2 = 0.329
MAE = 0.239
RMSE = 0.297
Mean Bias Error = -0.095
Mean Absolute Percentage Error = 0.236
Error Standard Deviation = 0.282
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OUTLIERS (TEST SET)
01) 21.vasp    Error: 0.877 eV    (index=20)
02) 29.vasp    Error: 0.877 eV    (index=28)
03) 42.vasp    Error: 0.877 eV    (index=41)
04) 50.vasp    Error: 0.877 eV    (index=49)
