18-Mar-2024, 15:30:31
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GNN TRAINING AND PERFORMANCE
Best epoch: 238
Dataset Size = 1065
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Training set
Set size = 639
R2 = 0.972
MAE = 0.082
RMSE = 0.104
Mean Bias Error = 0.007
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.104
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Validation set
Set size = 213
R2 = 0.964
MAE = 0.092
RMSE = 0.121
Mean Bias Error = 0.001
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.121
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Test set
Set size = 213
R2 = 0.954
MAE = 0.091
RMSE = 0.129
Mean Bias Error = 0.019
Mean Absolute Percentage Error = 0.031
Error Standard Deviation = 0.127
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OUTLIERS (TEST SET)
01) 121.vasp    Error: 0.44 eV    (index=21)
02) 163.vasp    Error: 0.63 eV    (index=28)
03) 579.vasp    Error: 0.44 eV    (index=114)
04) 905.vasp    Error: 0.58 eV    (index=191)
