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Model for bandgap_JVASP_1174_GaAs

  • Description: This is a benchmark to evaluate how accurately an ES model can predict the bandgap of GaAs (JVASP-1174), 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://www.nature.com/articles/s41524-020-00440-1, https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/tutorialsexercises.html, https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b02166, https://doi.org/10.48550/arXiv.2305.11842, https://aflow.org/, https://materialsproject.org/, https://oqmd.org/, https://qmcpack.readthedocs.io/en/develop/, https://github.com/usnistgov/ThreeBodyTB.jl/

Model benchmarks

Model name Dataset MAE Team name Dataset size Date submitted Notes
vasp_tbmbjdft_3d0.199JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1174
vasp_pbe_aflowdft_3d1.33AFLOW101-14-2023CSV, JSON, run.sh, Info, JVASP-1174
vasp_pbe_mpdft_3d1.33MP101-14-2023CSV, JSON, run.sh, Info, JVASP-1174
gpaw_pbedft_3d0.7463GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-1174
gpaw_gllbscdft_3d0.2809GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-1174
tb3_modelsdft_3d1.6291TB3103-29-2023CSV, JSON, run.sh, Info, JVASP-1174
qe_pbe_ccECPdft_3d0.3762JARVIS104-05-2023CSV, JSON, run.sh, Info, JVASP-1174
vasp_pbe_oqmddft_3d1.33OQMD101-14-2023CSV, JSON, run.sh, Info, JVASP-1174
gpaw_ldadft_3d0.8815GPAW101-14-2023CSV, JSON, run.sh, Info, JVASP-1174
vasp_optb88vdwdft_3d1.435JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1174
qmcpack_dmc_pbedft_3d0.9213JARVIS104-05-2023CSV, JSON, run.sh, Info, JVASP-1174