18-Mar-2024, 15:42:47
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GNN TRAINING AND PERFORMANCE
Best epoch: 61
Dataset Size = 300
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Training set
Set size = 180
R2 = 0.910
MAE = 0.139
RMSE = 0.179
Mean Bias Error = 0.090
Mean Absolute Percentage Error = 0.049
Error Standard Deviation = 0.154
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Validation set
Set size = 60
R2 = 0.930
MAE = 0.137
RMSE = 0.172
Mean Bias Error = 0.039
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.168
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Test set
Set size = 60
R2 = 0.941
MAE = 0.134
RMSE = 0.175
Mean Bias Error = 0.087
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.152
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OUTLIERS (TEST SET)
01) 216.vasp    Error: 0.50 eV    (index=41)
