22-Mar-2024, 14:09:35
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 922
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Training set
Set size = 639
R2 = 0.968
MAE = 0.089
RMSE = 0.115
Mean Bias Error = -0.002
Mean Absolute Percentage Error = 0.030
Error Standard Deviation = 0.115
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Validation set
Set size = 213
R2 = 0.947
MAE = 0.102
RMSE = 0.135
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.135
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Test set
Set size = 70
R2 = 0.636
MAE = 0.124
RMSE = 0.219
Mean Bias Error = -0.061
Mean Absolute Percentage Error = 0.108
Error Standard Deviation = 0.210
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OUTLIERS (TEST SET)
01) 21.vasp    Error: -0.80 eV    (index=13)
02) 29.vasp    Error: -0.80 eV    (index=21)
03) 42.vasp    Error: -0.80 eV    (index=36)
04) 50.vasp    Error: -0.80 eV    (index=45)
