18-Mar-2024, 16:02:05
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GNN TRAINING AND PERFORMANCE
Best epoch: 148
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.964
MAE = 0.099
RMSE = 0.125
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.125
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Validation set
Set size = 120
R2 = 0.953
MAE = 0.109
RMSE = 0.140
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.140
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Test set
Set size = 120
R2 = 0.947
MAE = 0.114
RMSE = 0.144
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.144
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OUTLIERS (TEST SET)
01) 536.vasp    Error: -0.52 eV    (index=117)
