18-Mar-2024, 15:58:31
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GNN TRAINING AND PERFORMANCE
Best epoch: 126
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.960
MAE = 0.104
RMSE = 0.133
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.132
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Validation set
Set size = 120
R2 = 0.947
MAE = 0.114
RMSE = 0.144
Mean Bias Error = 0.000
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.144
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Test set
Set size = 120
R2 = 0.949
MAE = 0.114
RMSE = 0.147
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.038
Error Standard Deviation = 0.146
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OUTLIERS (TEST SET)
01) 277.vasp    Error: -0.44 eV    (index=60)
