18-Mar-2024, 16:21:42
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GNN TRAINING AND PERFORMANCE
Best epoch: 140
Dataset Size = 800
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Training set
Set size = 480
R2 = 0.967
MAE = 0.084
RMSE = 0.109
Mean Bias Error = 0.013
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.108
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Validation set
Set size = 160
R2 = 0.963
MAE = 0.092
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 = 160
R2 = 0.968
MAE = 0.092
RMSE = 0.122
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.122
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OUTLIERS (TEST SET)
01) 468.vasp    Error: 0.40 eV    (index=88)
02) 625.vasp    Error: -0.47 eV    (index=123)
