18-Mar-2024, 15:25:53
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GNN TRAINING AND PERFORMANCE
Best epoch: 206
Dataset Size = 1065
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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 = 213
R2 = 0.962
MAE = 0.099
RMSE = 0.132
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.132
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OUTLIERS (TEST SET)
01) 108.vasp    Error: 0.41 eV    (index=14)
02) 46.vasp    Error: -0.50 eV    (index=86)
03) 625.vasp    Error: -0.70 eV    (index=123)
