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Model for bandgap_JVASP_1002_Si

  • Description: This is a benchmark to evaluate how accurately an ES model can predict the bandgap of Si (JVASP-1002), 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://jarvis.nist.gov/jarvisdft/, https://github.com/usnistgov/jarvis, 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_3d0.8419TB3103-29-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_g0w0_pbedft_3d0.0381JARVIS105-12-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_scandft_3d0.4141JARVIS105-12-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_tbmbjdft_3d0.107JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
gpaw_pbedft_3d0.5121GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_ldadft_3d0.706JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_r2scandft_3d0.4247JARVIS105-12-2023CSV, JSON, run.sh, Info, JVASP-1002
qmcpack_dmc_pbedft_3d0.4002JARVIS104-05-2023CSV, JSON, run.sh, Info, JVASP-1002
qe_pbe_ccECPdft_3d0.5261JARVIS104-05-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_optb88vdwdft_3d0.439JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
gpaw_ldadft_3d0.6156GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_hse06dft_3d0.56JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
gpaw_gllbscdft_3d0.0048GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_gw0_pbedft_3d0.0297JARVIS105-12-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_pbe_aflowdft_3d0.56AFLOW101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_pbe_oqmddft_3d0.56OQMD101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_pbe_mpdft_3d0.56MP101-14-2023CSV, JSON, run.sh, Info, JVASP-1002