22-Mar-2024, 14:09:27
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 922
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Training set
Set size = 639
R2 = 0.964
MAE = 0.091
RMSE = 0.118
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.118
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Validation set
Set size = 213
R2 = 0.956
MAE = 0.101
RMSE = 0.134
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.134
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Test set
Set size = 70
R2 = 0.818
MAE = 0.099
RMSE = 0.155
Mean Bias Error = 0.013
Mean Absolute Percentage Error = 0.087
Error Standard Deviation = 0.154
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OUTLIERS (TEST SET)
01) 21.vasp    Error: -0.49 eV    (index=13)
02) 29.vasp    Error: -0.49 eV    (index=21)
03) 42.vasp    Error: -0.49 eV    (index=36)
04) 50.vasp    Error: -0.49 eV    (index=45)
