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Model for bandgap_JVASP_39_AlN

  • Description: This is a benchmark to evaluate how accurately an ES model can predict the bandgap of AlN (JVASP-39), 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.2305.11842, https://aflow.org/, https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b02166, https://oqmd.org/, https://github.com/usnistgov/ThreeBodyTB.jl/, https://www.nature.com/articles/s41524-020-00440-1, https://materialsproject.org/, https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/tutorialsexercises.html

Model benchmarks

Model name Dataset MAE Team name Dataset size Date submitted Notes
gpaw_pbedft_3d2.2477GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-39
gpaw_gllbscdft_3d0.0119GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-39
vasp_pbe_oqmddft_3d2.13OQMD101-14-2023CSV, JSON, run.sh, Info, JVASP-39
vasp_tbmbjdft_3d0.993JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-39
vasp_pbe_aflowdft_3d2.13AFLOW101-14-2023CSV, JSON, run.sh, Info, JVASP-39
vasp_pbe_mpdft_3d2.13MP101-14-2023CSV, JSON, run.sh, Info, JVASP-39
vasp_optb88vdwdft_3d1.716JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-39
tb3_modelsdft_3d2.1729TB3103-29-2023CSV, JSON, run.sh, Info, JVASP-39
gpaw_ldadft_3d2.2063GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-39