18-Mar-2024, 15:40:36
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GNN TRAINING AND PERFORMANCE
Best epoch: 76
Dataset Size = 200
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Training set
Set size = 120
R2 = 0.949
MAE = 0.102
RMSE = 0.135
Mean Bias Error = 0.035
Mean Absolute Percentage Error = 0.036
Error Standard Deviation = 0.130
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Validation set
Set size = 40
R2 = 0.874
MAE = 0.135
RMSE = 0.163
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.163
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Test set
Set size = 40
R2 = 0.898
MAE = 0.137
RMSE = 0.216
Mean Bias Error = 0.064
Mean Absolute Percentage Error = 0.057
Error Standard Deviation = 0.206
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.71 eV    (index=21)
02) 163.vasp    Error: 0.84 eV    (index=28)
