18-Mar-2024, 15:54:20
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GNN TRAINING AND PERFORMANCE
Best epoch: 30
Dataset Size = 500
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Training set
Set size = 300
R2 = 0.934
MAE = 0.122
RMSE = 0.156
Mean Bias Error = -0.014
Mean Absolute Percentage Error = 0.043
Error Standard Deviation = 0.155
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Validation set
Set size = 100
R2 = 0.927
MAE = 0.145
RMSE = 0.193
Mean Bias Error = 0.008
Mean Absolute Percentage Error = 0.059
Error Standard Deviation = 0.193
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Test set
Set size = 100
R2 = 0.900
MAE = 0.140
RMSE = 0.200
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.050
Error Standard Deviation = 0.200
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.82 eV    (index=21)
02) 163.vasp    Error: 0.86 eV    (index=28)
