18-Mar-2024, 16:08:51
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GNN TRAINING AND PERFORMANCE
Best epoch: 217
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.965
MAE = 0.090
RMSE = 0.117
Mean Bias Error = -0.007
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.116
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Validation set
Set size = 140
R2 = 0.958
MAE = 0.100
RMSE = 0.128
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.035
Error Standard Deviation = 0.128
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Test set
Set size = 140
R2 = 0.956
MAE = 0.102
RMSE = 0.142
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.142
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OUTLIERS (TEST SET)
01) 365.vasp    Error: 0.47 eV    (index=68)
02) 46.vasp    Error: -0.43 eV    (index=86)
03) 625.vasp    Error: -0.65 eV    (index=123)
