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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 bulk modulus of diamond silicon (JVASP-1002).


Reference(s): https://www.ctcms.nist.gov/potentials/, https://doi.org/10.48550/arXiv.2305.11842, https://www.nature.com/articles/s41524-020-00440-1, https://jarvis.nist.gov/jarvisff/

Model benchmarks

Model name Dataset MAE Team name Dataset size Date submitted Notes
1985--Stillinger-F-H--Si--LAMMPS--ipr1dft_3d2.2229IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2012--Jiang-C--Si-C--LAMMPS--ipr1dft_3d2.4688IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
SiO.tersoffdft_3d1.4567JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_003dft_3d1.4339IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_003dft_3d1.4371IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
1988--Tersoff-J--Si-b--LAMMPS--ipr1dft_3d1.4261IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1dft_3d1.1921IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2007--Kumagai-T--Si--LAMMPS--ipr1dft_3d0.2071IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2011--Du-Y-A--Si--LAMMPS--ipr1dft_3d2.2871IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2014--Kang-K-H--Si-C--LAMMPS--ipr1dft_3d0.0101IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2007--Munetoh-S--Si-O--LAMMPS--ipr1dft_3d1.4532IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
SNAP_ZuoChenLi_2019_Si__MO_869330304805_000dft_3d6.2285IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
ffield.combdft_3d1.4367JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
2000--Lenosky-T-J--Si--LAMMPS--ipr1dft_3d10.809IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
1998--Devanathan-R--Si-C--LAMMPS--ipr1dft_3d1.4371IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2017--Purja-Pun-G-P--Si--LAMMPS--ipr1dft_3d1.3711IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2005--Erhart-P--Si-C-I--LAMMPS--ipr1dft_3d0.0071IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_003dft_3d1.4371IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2007--Lee-B-J--Si--LAMMPS--ipr1dft_3d0.0091IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
Si.tersoffdft_3d1.4267JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000dft_3d18.7845IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_003dft_3d1.4261IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002dft_3d1.2735IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
1989--Tersoff-J--Si-C--LAMMPS--ipr1dft_3d1.4371IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
1998--Justo-J-F--Si--LAMMPS--ipr1dft_3d1.2747IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000dft_3d1.3711IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
1990--Tersoff-J--Si-C--LAMMPS--ipr1dft_3d1.4371IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2018--Starikov-S-V--Si-Au--LAMMPS--ipr2dft_3d23.249IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000dft_3d2.3652IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000dft_3d9.1866IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2005--Erhart-P--Si-C-II--LAMMPS--ipr1dft_3d0.1029IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
1989--Tersoff-J--Si-Ge--LAMMPS--ipr1dft_3d1.4371IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
SiC.tersoffdft_3d1.4567JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003dft_3d0.1029IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2dft_3d23.473IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
1994--Tersoff-J--Si-C--LAMMPS--ipr1dft_3d1.4371IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000dft_3d9.3187IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004dft_3d0.0071IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
SiC_1989.tersoffdft_3d1.4333JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-1002
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000dft_3d29.5858IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000dft_3d70.0776IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002
1988--Tersoff-J--Si-c--LAMMPS--ipr1dft_3d1.4339IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-1002