18-Mar-2024, 16:08:01
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GNN TRAINING AND PERFORMANCE
Best epoch: 108
Dataset Size = 700
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Training set
Set size = 420
R2 = 0.963
MAE = 0.092
RMSE = 0.120
Mean Bias Error = -0.027
Mean Absolute Percentage Error = 0.032
Error Standard Deviation = 0.117
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Validation set
Set size = 140
R2 = 0.923
MAE = 0.112
RMSE = 0.171
Mean Bias Error = -0.004
Mean Absolute Percentage Error = 0.041
Error Standard Deviation = 0.170
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Test set
Set size = 140
R2 = 0.949
MAE = 0.113
RMSE = 0.152
Mean Bias Error = -0.032
Mean Absolute Percentage Error = 0.040
Error Standard Deviation = 0.149
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OUTLIERS (TEST SET)
01) 365.vasp    Error: 0.59 eV    (index=68)
02) 46.vasp    Error: -0.45 eV    (index=86)
03) 625.vasp    Error: -0.67 eV    (index=123)
