18-Mar-2024, 16:21:05
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GNN TRAINING AND PERFORMANCE
Best epoch: 145
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.971
MAE = 0.082
RMSE = 0.106
Mean Bias Error = 0.004
Mean Absolute Percentage Error = 0.027
Error Standard Deviation = 0.106
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Validation set
Set size = 160
R2 = 0.954
MAE = 0.096
RMSE = 0.126
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.125
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Test set
Set size = 160
R2 = 0.962
MAE = 0.095
RMSE = 0.132
Mean Bias Error = -0.009
Mean Absolute Percentage Error = 0.033
Error Standard Deviation = 0.132
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.47 eV    (index=14)
02) 177.vasp    Error: -0.52 eV    (index=32)
03) 46.vasp    Error: -0.40 eV    (index=86)
04) 625.vasp    Error: -0.61 eV    (index=123)
