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Model for bandgap_JVASP_1145_KCl

  • Description: This is a benchmark to evaluate how accurately an ES model can predict the bandgap of KCl (JVASP-1145), 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://materialsproject.org/, https://github.com/usnistgov/ThreeBodyTB.jl/, https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/tutorialsexercises.html, https://doi.org/10.48550/arXiv.2305.11842, https://www.nature.com/articles/s41524-020-00440-1, https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b02166, https://aflow.org/, https://oqmd.org/

Model benchmarks

Model name Dataset MAE Team name Dataset size Date submitted Notes
tb3_modelsdft_3d4.4716TB3103-29-2023CSV, JSON, run.sh, Info, JVASP-1145
vasp_tbmbjdft_3d0.091JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1145
gpaw_pbedft_3d3.0526GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-1145
vasp_optb88vdwdft_3d3.174JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1145
gpaw_ldadft_3d3.491GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-1145
vasp_hse06dft_3d3.47JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1145
vasp_pbe_aflowdft_3d3.47AFLOW101-14-2023CSV, JSON, run.sh, Info, JVASP-1145
vasp_pbe_oqmddft_3d3.47OQMD101-14-2023CSV, JSON, run.sh, Info, JVASP-1145
vasp_pbe_mpdft_3d3.47MP101-14-2023CSV, JSON, run.sh, Info, JVASP-1145