18-Mar-2024, 16:00:04
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GNN TRAINING AND PERFORMANCE
Best epoch: 149
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.963
MAE = 0.096
RMSE = 0.123
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.122
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Validation set
Set size = 120
R2 = 0.957
MAE = 0.097
RMSE = 0.130
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.130
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Test set
Set size = 120
R2 = 0.965
MAE = 0.101
RMSE = 0.130
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.130
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.40 eV    (index=14)
02) 365.vasp    Error: 0.39 eV    (index=68)
