18-Mar-2024, 15:47:26
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GNN TRAINING AND PERFORMANCE
Best epoch: 85
Dataset Size = 400
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Training set
Set size = 240
R2 = 0.959
MAE = 0.101
RMSE = 0.126
Mean Bias Error = -0.017
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.125
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Validation set
Set size = 80
R2 = 0.930
MAE = 0.125
RMSE = 0.168
Mean Bias Error = -0.014
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.168
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Test set
Set size = 80
R2 = 0.960
MAE = 0.102
RMSE = 0.133
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.133
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.43 eV    (index=14)
02) 236.vasp    Error: -0.42 eV    (index=45)
