18-Mar-2024, 16:45:42
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GNN TRAINING AND PERFORMANCE
Best epoch: 138
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.970
MAE = 0.085
RMSE = 0.109
Mean Bias Error = -0.020
Mean Absolute Percentage Error = 0.029
Error Standard Deviation = 0.107
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Validation set
Set size = 180
R2 = 0.949
MAE = 0.096
RMSE = 0.132
Mean Bias Error = -0.006
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.132
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Test set
Set size = 180
R2 = 0.962
MAE = 0.091
RMSE = 0.118
Mean Bias Error = -0.017
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.116
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.50 eV    (index=117)
