18-Mar-2024, 15:57:12
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GNN TRAINING AND PERFORMANCE
Best epoch: 47
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.945
MAE = 0.117
RMSE = 0.155
Mean Bias Error = 0.058
Mean Absolute Percentage Error = 0.045
Error Standard Deviation = 0.144
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Validation set
Set size = 120
R2 = 0.924
MAE = 0.138
RMSE = 0.171
Mean Bias Error = 0.036
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.167
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Test set
Set size = 120
R2 = 0.935
MAE = 0.125
RMSE = 0.166
Mean Bias Error = 0.051
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.158
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OUTLIERS (TEST SET)
01) 1049.vasp    Error: 0.50 eV    (index=15)
02) 277.vasp    Error: -0.54 eV    (index=60)
