18-Mar-2024, 16:10:48
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GNN TRAINING AND PERFORMANCE
Best epoch: 108
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.965
MAE = 0.090
RMSE = 0.117
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.117
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Validation set
Set size = 140
R2 = 0.951
MAE = 0.109
RMSE = 0.149
Mean Bias Error = -0.013
Mean Absolute Percentage Error = 0.039
Error Standard Deviation = 0.149
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Test set
Set size = 140
R2 = 0.921
MAE = 0.112
RMSE = 0.173
Mean Bias Error = 0.014
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.172
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.61 eV    (index=21)
02) 163.vasp    Error: 1.11 eV    (index=28)
03) 579.vasp    Error: 0.52 eV    (index=114)
