18-Mar-2024, 15:23:36
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GNN TRAINING AND PERFORMANCE
Best epoch: 295
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.973
MAE = 0.079
RMSE = 0.103
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.103
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Validation set
Set size = 213
R2 = 0.961
MAE = 0.091
RMSE = 0.116
Mean Bias Error = -0.001
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.116
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Test set
Set size = 213
R2 = 0.967
MAE = 0.090
RMSE = 0.116
Mean Bias Error = -0.012
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.116
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OUTLIERS (TEST SET)
01) 217.vasp    Error: 0.47 eV    (index=48)
02) 277.vasp    Error: -0.35 eV    (index=60)
