22-Mar-2024, 14:09:34
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GNN TRAINING AND PERFORMANCE
Best epoch: None
Dataset Size = 922
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Training set
Set size = 639
R2 = 0.976
MAE = 0.073
RMSE = 0.095
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.024
Error Standard Deviation = 0.094
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Validation set
Set size = 213
R2 = 0.970
MAE = 0.082
RMSE = 0.118
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.118
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Test set
Set size = 70
R2 = 0.711
MAE = 0.109
RMSE = 0.195
Mean Bias Error = -0.031
Mean Absolute Percentage Error = 0.099
Error Standard Deviation = 0.193
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OUTLIERS (TEST SET)
01) 21.vasp    Error: -0.65 eV    (index=13)
02) 29.vasp    Error: -0.65 eV    (index=21)
03) 42.vasp    Error: -0.65 eV    (index=36)
04) 50.vasp    Error: -0.65 eV    (index=45)
