18-Mar-2024, 16:03:45
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GNN TRAINING AND PERFORMANCE
Best epoch: 93
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.965
MAE = 0.091
RMSE = 0.117
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.117
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Validation set
Set size = 140
R2 = 0.958
MAE = 0.104
RMSE = 0.139
Mean Bias Error = -0.005
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.138
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Test set
Set size = 140
R2 = 0.942
MAE = 0.112
RMSE = 0.146
Mean Bias Error = 0.009
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.146
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OUTLIERS (TEST SET)
01) 52.vasp    Error: -0.53 eV    (index=103)
02) 561.vasp    Error: 0.49 eV    (index=112)
