Skip to content

Model for Vacancy formation energy for oxides

  • Description: This is a benchmark to evaluate how accurately an AI model can predict vacancy formation energy for a subset of oxide materials. Here we use mean absolute error (MAE) to compare models with respect to DFT accuracy.


Reference(s): https://pubs.acs.org/doi/abs/10.1021/jacs.1c05570, https://doi.org/10.48550/arXiv.2205.08366

Model benchmarks

Model name Dataset MAE Team name Dataset size Date submitted Notes
crystal_feature_modelvacancydb_oxides_train_test0.7Crystal_Features3001-14-2023CSV, JSON, run.sh, Info