18-Mar-2024, 15:50:06
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Traditional ML algorithm Performance
Dataset Size = 400
c term coefficient = 0.02325675462037219
bv term coefficient = 5.005399505379297
ang term coefficient = 0.08859784353665749
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Training set
Set size = 240
R2 = 0.922
MAE = 0.139
RMSE = 0.176
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.048
Error Standard Deviation = 0.176
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Validation set
Set size = 80
R2 = 0.935
MAE = 0.125
RMSE = 0.161
Mean Bias Error = 0.028
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.159
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Test set
Set size = 80
R2 = 0.928
MAE = 0.143
RMSE = 0.178
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.054
Error Standard Deviation = 0.178
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.550 eV    (index=44)
