18-Mar-2024, 16:42:59
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GNN TRAINING AND PERFORMANCE
Best epoch: 237
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.974
MAE = 0.078
RMSE = 0.100
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.026
Error Standard Deviation = 0.100
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Validation set
Set size = 180
R2 = 0.968
MAE = 0.081
RMSE = 0.108
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.026
Error Standard Deviation = 0.108
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Test set
Set size = 180
R2 = 0.952
MAE = 0.090
RMSE = 0.129
Mean Bias Error = 0.011
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.128
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.48 eV    (index=21)
02) 163.vasp    Error: 0.77 eV    (index=28)
