18-Mar-2024, 16:00:26
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GNN TRAINING AND PERFORMANCE
Best epoch: 93
Dataset Size = 600
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Training set
Set size = 360
R2 = 0.967
MAE = 0.092
RMSE = 0.120
Mean Bias Error = -0.008
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.120
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Validation set
Set size = 120
R2 = 0.938
MAE = 0.116
RMSE = 0.155
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.155
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Test set
Set size = 120
R2 = 0.938
MAE = 0.112
RMSE = 0.162
Mean Bias Error = -0.003
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.162
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.65 eV    (index=21)
02) 163.vasp    Error: 0.76 eV    (index=28)
03) 579.vasp    Error: 0.52 eV    (index=114)
