18-Mar-2024, 16:37:34
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GNN TRAINING AND PERFORMANCE
Best epoch: 63
Dataset Size = 900
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Training set
Set size = 540
R2 = 0.950
MAE = 0.101
RMSE = 0.132
Mean Bias Error = 0.026
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.129
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Validation set
Set size = 180
R2 = 0.951
MAE = 0.106
RMSE = 0.135
Mean Bias Error = 0.017
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.134
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Test set
Set size = 180
R2 = 0.959
MAE = 0.107
RMSE = 0.139
Mean Bias Error = 0.022
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.137
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OUTLIERS (TEST SET)
01) 625.vasp    Error: -0.59 eV    (index=123)
