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Model for bulk_modulus_JVASP_1002_Si

  • Description: This is a benchmark to evaluate how accurately an ES model can predict the bulk modulus 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://qmcpack.readthedocs.io/en/develop/, https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.014107, https://jarvis.nist.gov/jarvisdft/, https://github.com/usnistgov/jarvis, https://doi.org/10.48550/arXiv.2305.11842, https://www.nature.com/articles/s41524-020-00440-1, https://qmcpack.org

Model benchmarks

Model name Dataset MAE Team name Dataset size Date submitted Notes
vasp_scandft_3d0.669JARVIS105-12-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_ldadft_3d2.6JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_r2scandft_3d1.74JARVIS105-12-2023CSV, JSON, run.sh, Info, JVASP-1002
qmcpack_dmc_pbedft_3d1.0526JARVIS104-05-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_optcx13dft_3d6.4JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
qe_pbe_ccECPdft_3d14.3JARVIS104-05-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_optb88vdwdft_3d11.93JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_opt86bdft_3d8.1JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_optpbedft_3d12.3JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_pbedft_3d10.3JARVIS101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
vasp_pbe_mpdft_3d16.2MP101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
qmcpack_team__dmc_001dft_3d6.75QMCPACK105-15-2023CSV, JSON, run.sh, Info, JVASP-1002