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Actinides

Plutonium Dioxide

Summary

General performance on Plutonium Dioxide against DFT+U calculations. The DFT+U calculations are evaluted on samples in the temperature range 0-1200K and been have parameterized to correctly predict the lattice constant (within 0.3%) and thermal expansion at low temperature.

Metrics

  1. Energy MAE (PBE+U)

Mean absolute error of energy predictions (per atom).

  1. Force MAE (PBE+U)

Mean absolute error of force (individual components) predictions against DFT+U calculations.

  1. Stress MAE (PBE+U)

Mean absolute error of stress (individual tensor components) predictions against DFT+U calculations.

Computational cost

Low

Data availability

Reference data: availabile in repo, for specific calculation details contact willdavie2002@gmail.com.