Skip to content

Model for bandgap_JVASP_91_C

  • Description: This is a benchmark to evaluate how accurately an ES model can predict the bandgap of C (JVASP-91), 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://qmcpack.readthedocs.io/en/develop/, 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_3d1.5124TB3103-29-2023CSV, JSON, run.sh, Info, JVASP-91
vasp_tbmbjdft_3d0.465JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-91
gpaw_pbedft_3d1.1562GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-91
qmcpack_dmc_pbedft_3d1.3863JARVIS104-05-2023CSV, JSON, run.sh, Info, JVASP-91
qe_pbe_ccECPdft_3d0.6547JARVIS104-05-2023CSV, JSON, run.sh, Info, JVASP-91
vasp_optb88vdwdft_3d1.043JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-91
gpaw_ldadft_3d1.1917GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-91
vasp_hse06dft_3d1.39JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-91
gpaw_gllbscdft_3d0.2281GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-91
vasp_pbe_aflowdft_3d1.39AFLOW101-14-2023CSV, JSON, run.sh, Info, JVASP-91
vasp_pbe_oqmddft_3d1.39OQMD101-14-2023CSV, JSON, run.sh, Info, JVASP-91
vasp_pbe_mpdft_3d1.39MP101-14-2023CSV, JSON, run.sh, Info, JVASP-91