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://www.nature.com/articles/s41524-020-00440-1, https://qmcpack.org, https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.014107, https://github.com/usnistgov/jarvis, https://doi.org/10.48550/arXiv.2305.11842, https://jarvis.nist.gov/jarvisdft/, https://qmcpack.readthedocs.io/en/develop/, https://materialsproject.org/
Model benchmarks
| Model name | Dataset | MAE | Team name | Dataset size | Date submitted | Notes |
|---|---|---|---|---|---|---|
| qmcpack_team__dmc_001 | dft_3d | 6.75 | QMCPACK | 1 | 05-15-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_pbe | dft_3d | 10.3 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_lda | dft_3d | 2.6 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_optpbe | dft_3d | 12.3 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_optcx13 | dft_3d | 6.4 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_r2scan | dft_3d | 1.74 | JARVIS | 1 | 05-12-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_scan | dft_3d | 0.669 | JARVIS | 1 | 05-12-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_optb88vdw | dft_3d | 11.93 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_opt86b | dft_3d | 8.1 | JARVIS | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| vasp_pbe_mp | dft_3d | 16.2 | MP | 1 | 01-14-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| qe_pbe_ccECP | dft_3d | 14.3 | JARVIS | 1 | 04-05-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |
| qmcpack_dmc_pbe | dft_3d | 1.0526 | JARVIS | 1 | 04-05-2023 | CSV, JSON, run.sh, Info, JVASP-1002 |