18-Mar-2024, 15:56:58
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GNN TRAINING AND PERFORMANCE
Best epoch: 74
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.967
MAE = 0.093
RMSE = 0.122
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.122
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Validation set
Set size = 120
R2 = 0.953
MAE = 0.103
RMSE = 0.136
Mean Bias Error = 0.006
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.136
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Test set
Set size = 120
R2 = 0.941
MAE = 0.111
RMSE = 0.152
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.152
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OUTLIERS (TEST SET)
01) 286.vasp    Error: -0.47 eV    (index=49)
02) 561.vasp    Error: 0.50 eV    (index=112)
