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Comparison Vacancy formation energy with ES methods

  • Description: This is a benchmark to evaluate how accurately an ES model can predict vacancy formation energy, experimental results are used as a ground truth for comparison and the mean absolute error (MAE) with respect to the experimental value is used as an accuracy metric


Reference(s): https://doi.org/10.48550/arXiv.2205.08366, https://www.nature.com/articles/s41524-020-00440-1

Model benchmarks

Model name Dataset MAE Team name Dataset size Date submitted Notes
vasp_optb88vdwvacancydb0.3026JARVIS3901-14-2023CSV, JSON, run.sh, Info