19-Mar-2024, 10:51:45
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GNN TRAINING AND PERFORMANCE
Best epoch: 228
Dataset Size = 1000
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Training set
Set size = 600
R2 = 0.968
MAE = 0.084
RMSE = 0.107
Mean Bias Error = 0.015
Mean Absolute Percentage Error = 0.028
Error Standard Deviation = 0.106
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Validation set
Set size = 200
R2 = 0.958
MAE = 0.100
RMSE = 0.128
Mean Bias Error = 0.003
Mean Absolute Percentage Error = 0.037
Error Standard Deviation = 0.128
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Test set
Set size = 200
R2 = 0.964
MAE = 0.094
RMSE = 0.128
Mean Bias Error = 0.005
Mean Absolute Percentage Error = 0.034
Error Standard Deviation = 0.128
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OUTLIERS (TEST SET)
01) 177.vasp    Error: -0.64 eV    (index=32)
02) 46.vasp    Error: -0.39 eV    (index=86)
03) 625.vasp    Error: -0.51 eV    (index=123)
