18-Mar-2024, 16:44:16
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GNN TRAINING AND PERFORMANCE
Best epoch: 161
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.968
MAE = 0.085
RMSE = 0.111
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.111
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Validation set
Set size = 180
R2 = 0.956
MAE = 0.100
RMSE = 0.128
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.128
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Test set
Set size = 180
R2 = 0.957
MAE = 0.095
RMSE = 0.126
Mean Bias Error = 0.010
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.126
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.52 eV    (index=117)
