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Model for bulk_modulus_JVASP_816_Al

  • Description: This is a benchmark to evaluate how accurately an ES model can predict bulk modulus of diamond aluminum (JVASP-816).


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
2013--Shim-J-H--V-Al-H--LAMMPS--ipr1dft_3d0.0139IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2015--Mendelev-M-I--Al-Sm--LAMMPS--ipr1dft_3d1.6822IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2022--Fereidonnejad-R--Al-Zr--LAMMPS--ipr1dft_3d0.0139IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2021--Plummer-G--Ti-Al-C--LAMMPS--ipr1dft_3d1.6061IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2016--Kim-Y-K--Al-Ti--LAMMPS--ipr1dft_3d0.0116IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Al99.eam.alloydft_3d0.4333JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
Al90Sm10_MendelevM_2014.eam.fsdft_3d1.6833JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
2009--Zhakhovskii-V-V--Al--LAMMPS--ipr2dft_3d2.1738IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003dft_3d20.7819IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1dft_3d0.0139IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2018--Jeong-G-U--Pd-Al--LAMMPS--ipr1dft_3d0.0121IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000dft_3d1.6822IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2022--Fereidonnejad-R--Al-Hf--LAMMPS--ipr1dft_3d0.0139IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2004--Mishin-Y--Ni-Al--LAMMPS--ipr2dft_3d0.3888IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2004--Zhou-X-W--Al--LAMMPS--ipr2dft_3d3.4156IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2018--Zhou-X-W--Al-Cu-H--LAMMPS--ipr1dft_3d0.6456IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000dft_3d0.7122IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2011--Ko-W-S--Al-H--LAMMPS--ipr1dft_3d0.0123IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2022--Mahata-A--Al-Ni--LAMMPS--ipr1dft_3d5.7401IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2015--Purja-Pun-G-P--Ni-Al-Co--LAMMPS--ipr2dft_3d0.4463IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Mishin-Ni-Al-2009.eam.alloydft_3d0.4467JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
2003--Zope-R-R--Al--LAMMPS--ipr1dft_3d0.3834IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2010--Mendelev-M-I--fictional-Al-3--LAMMPS--ipr1dft_3d6.5902IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Al_wkg_MSMSE_2009.setdft_3d0.34JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000dft_3d0.4463IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005dft_3d0.3395IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2022--Fereidonnejad-R--Al-Ti--LAMMPS--ipr1dft_3d0.0116IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
AlCu.eam.alloydft_3d2.1967JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001dft_3d39.222IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1dft_3d0.5383IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2010--Mendelev-M-I--fictional-Al-2--LAMMPS--ipr1dft_3d2.8861IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005dft_3d0.0308IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2003--Zope-R-R--Ti-Al--LAMMPS--ipr1dft_3d0.3816IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
mg-al-set.eam.alloydft_3d1.42JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000dft_3d0.4463IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2012--Dong-W-P--Co-Al--LAMMPS--ipr1dft_3d0.0121IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005dft_3d2.2009IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000dft_3d14.4857IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005dft_3d1.7601IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
MDSL.eam.fsdft_3d2.4067JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000dft_3d1.4198IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
ffield.comb3.NiAlOdft_3d2.1433JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
2015--Purja-Pun-G-P--Al-Co--LAMMPS--ipr2dft_3d0.4463IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
1998--Liu-X-Y--Al-Mg--LAMMPS--ipr1dft_3d0.7122IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2004--Liu-X-Y--Al--LAMMPS--ipr1dft_3d2.1792IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Mishin-Al-Co-2013.eam.alloydft_3d0.4433JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003dft_3d40.4015IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
1999--Mishin-Y--Al--LAMMPS--ipr1dft_3d0.4316IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1dft_3d40.9184IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000dft_3d40.9184IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004dft_3d2.8223IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004dft_3d3.4461IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005dft_3d0.3816IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000dft_3d17.2014IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001dft_3d39.2147IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005dft_3d2.4074IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002dft_3d1.3545IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000dft_3d63.2868IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005dft_3d4.7185IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Al.setdft_3d6.0333JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005dft_3d1.3826IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Mishin_updated-Al-Co-2013.eam.alloydft_3d0.4467JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
2013--Shim-J-H--V-Al--LAMMPS--ipr1dft_3d0.0139IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2009--Kim-Y-M--Mg-Al--LAMMPS--ipr1dft_3d0.0139IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005dft_3d0.3834IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2015--Pascuet-M-I--Al-U--LAMMPS--ipr2dft_3d0.5089IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2008--Mendelev-M-I--Al--LAMMPS--ipr1dft_3d4.7275IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000dft_3d2.1792IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2009--Mendelev-M-I--Al-Mg--LAMMPS--ipr1dft_3d1.7601IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2011--Apostol-F--Al-Cu--LAMMPS--ipr1dft_3d0.6885IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1dft_3d0.0308IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Al1.eam.fsdft_3d4.73JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
NiAl.eam.alloydft_3d0.39JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005dft_3d21.0367IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2002--Mishin-Y--Ni-Al--LAMMPS--ipr1dft_3d21.0367IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2018--Dickel-D-E--Mg-Al-Zn--LAMMPS--ipr1dft_3d0.1586IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Mishin_updated-Ni-Al-Co-2013.eam.alloydft_3d0.4467JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
2010--Winey-J-M--Al--LAMMPS--ipr1dft_3d0.3395IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
CoAl.eam.alloydft_3d4.7167JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
2017--Kim-J-S--Pt-Al--LAMMPS--ipr1dft_3d0.0114IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Al_zhou.eam.alloydft_3d17.2JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
1996--Farkas-D--Nb-Ti-Al--LAMMPS--ipr1dft_3d63.2868IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2000--Landa-A--Al-Pb--LAMMPS--ipr1dft_3d5.4931IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002dft_3d1.3574IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2022--Mendelev-M-I--Ni-Al--LAMMPS--ipr1dft_3d8.0852IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
NiAl02.eam.alloydft_3d21.0367JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000dft_3d1.7896IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005dft_3d0.4477IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2016--Zhou-X-W--Al-Cu--LAMMPS--ipr2dft_3d0.6456IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2000--Sturgeon-J-B--Al--LAMMPS--ipr1dft_3d2.4074IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2022--Mahata-A--Al-Fe--LAMMPS--ipr1dft_3d22.0483IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2010--Lee-E--Fe-Al--LAMMPS--ipr1dft_3d0.336IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005dft_3d0.5596IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
1999--Liu-X-Y--Al-Cu--LAMMPS--ipr1dft_3d1.7896IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
1997--Liu-X-Y--Al-Mg--LAMMPS--ipr1dft_3d1.4198IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000dft_3d2.1738IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2003--Lee-B-J--Al--LAMMPS--ipr1dft_3d0.0121IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005dft_3d0.1634IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2007--Silva-A-C--Al-Ni--LAMMPS--ipr1dft_3d0.0116IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2019--Plummer-G--Ti-Al-C--LAMMPS--ipr1dft_3d1.6061IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Al-Fe.eam.fsdft_3d0.1633JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
Al03.eam.alloydft_3d0.38JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
alpb-setfl.eam.alloydft_3d5.49JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
Al-Mg.eam.fsdft_3d1.76JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
2015--Kim-Y-K--Ni-Al-Co--LAMMPS--ipr1dft_3d0.0121IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2022--Fereidonnejad-R--Al-Nb--LAMMPS--ipr1dft_3d0.0139IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002dft_3d1.3558IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2dft_3d15.9253IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005dft_3d4.7275IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
NiAlH_jea.eam.alloydft_3d0.0267JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005dft_3d5.4931IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2005--Mendelev-M-I--Al-Fe--LAMMPS--ipr1dft_3d0.1634IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005dft_3d0.3888IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003dft_3d31.9827IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Farkas_Nb-Ti-Al_1996.eam.alloydft_3d63.2833JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
2021--Song-H--Al-Sm--LAMMPS--ipr1dft_3d0.2858IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
Mishin-Ni-Al-Co-2013.eam.alloydft_3d0.4467JARVIS-FF101-14-2023CSV, JSON, run.sh, Info, JVASP-816
2009--Purja-Pun-G-P--Ni-Al--LAMMPS--ipr1dft_3d0.4477IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2022--Fereidonnejad-R--Al-Ta--LAMMPS--ipr1dft_3d0.0139IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000dft_3d3.4156IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005dft_3d0.4316IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2022--Mahata-A--Al-Cu--LAMMPS--ipr1dft_3d2.5541IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816
2020--Purja-Pun-G-P--Al--LAMMPS--ipr1dft_3d1.7308IPR101-03-2024CSV, JSON, run.sh, Info, JVASP-816