22-Mar-2024, 14:09:32
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 922
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Training set
Set size = 639
R2 = 0.961
MAE = 0.091
RMSE = 0.117
Mean Bias Error = 0.011
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.116
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Validation set
Set size = 213
R2 = 0.964
MAE = 0.093
RMSE = 0.121
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.121
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Test set
Set size = 70
R2 = 0.711
MAE = 0.094
RMSE = 0.195
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.091
Error Standard Deviation = 0.195
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OUTLIERS (TEST SET)
01) 21.vasp    Error: -0.70 eV    (index=13)
02) 29.vasp    Error: -0.70 eV    (index=21)
03) 42.vasp    Error: -0.70 eV    (index=36)
04) 50.vasp    Error: -0.70 eV    (index=45)
