18-Mar-2024, 15:58:04
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GNN TRAINING AND PERFORMANCE
Best epoch: 132
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.967
MAE = 0.090
RMSE = 0.118
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.118
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Validation set
Set size = 120
R2 = 0.950
MAE = 0.105
RMSE = 0.145
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.145
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Test set
Set size = 120
R2 = 0.958
MAE = 0.100
RMSE = 0.133
Mean Bias Error = -0.018
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.132
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OUTLIERS (TEST SET)
01) 192.vasp    Error: -0.40 eV    (index=40)
02) 277.vasp    Error: -0.48 eV    (index=60)
