Broken-bond fit of high-symmetry surface energies in fcc Ni v004

Title A single sentence description.	Broken-bond fit of high-symmetry surface energies in fcc Ni v004
Description	Computes the formation energy of several high-symmetry surfaces in fcc Ni and uses them to fit a broken-bond model
Species The supported atomic species.	Ni
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	Computer-generated

Contributor	Matt Bierbaum
Maintainer	Matt Bierbaum
Published on KIM	2019
How to Cite	This Test is archived in OpenKIM [1-4]. [1] Bierbaum M. Broken-bond fit of high-symmetry surface energies in fcc Ni v004 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_692192937218_004 [2] Bierbaum M. High-symmetry surface energies in cubic lattices and broken bond model v004. OpenKIM; 2019. doi:10.25950/6c43a4e6 [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_692192937218_004
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ni__TE_692192937218_004
Citable Link	https://openkim.org/cite/TE_692192937218_004
KIM Item Type	Test
Driver	SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal
KIM API Version	2.0
Simulator Name The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.	ase
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one.	100.00% Python

Previous Version	SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ni__TE_692192937218_003

Models

EAM_CubicNaturalSpline__MD_853402641673_002

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_003		view	43813

EAM_Dynamo__MD_120291908751_005

Model	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
EAM_Dynamo_AcklandTichyVitek_1987_Ni__MO_977363131043_005	view	19929
EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000	view	21273
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000	view	25207
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005	view	29526
EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000	view	123291
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000	view	115861
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000	view	26871
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005	view	31477
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005	view	31477
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000	view	112748
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000	view	151766
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000	view	100912
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000	view	110600
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000	view	167023
EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000	view	24408
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000	view	26263
EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_000	view	108978
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000	view	50164
EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005	view	28150
EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005	view	41266
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005	view	39538
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005	view	28694
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 This Model has a disclaimer This potential was developed to accurately reproduce properties of a single phase of the Ni-Al system, namely, B2-NiAl. Properties of other phases of this system are reproduced less accurately. Application of this particular potential to simulations of pure Ni or pure Al is not recommended.	view	25911
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005	view	29462
EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000	view	118268
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 This Model has a disclaimer The paper reporting on this potential (G.P. Purja Pun and Y. Mishin, "Development of an interatomic potential for the Ni-Al system," Phil. Mag. 89, 3245 (2009)) contains an error in Table 6. The generalized stacking fault energies in Ni3Al listed in this table are incorrect. The correct energies computed with the new potential are (in J/m2): APB (111) 180 CSF (111) 229 SISF (111) 21 APB (100) 20	view	35668
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000	view	35764
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000	view	34452
EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000	view	119909
EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000	view	120187
EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003	view	29846
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000	view	39762
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000	view	43793
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000	view	97162
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000	view	238665
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005	view	28374
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ni__MO_593762436933_000	view	28630

EAM_IMD__MD_113599595631_003

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003		view	1452237

EMT_Asap__MD_128315414717_004

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001		view	48271
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001		view	35220

LJ__MD_414112407348_003

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	545924

MEAM_LAMMPS__MD_249792265679_001

Model	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
MEAM_LAMMPS_LeeShimBaskes_2003_Ni__MO_000553624872_000		view	189541

MEAM_LAMMPS__MD_249792265679_002

Model	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Ni__MO_700541006254_002	view	136340
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002	view	140278
MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002	view	125538
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002	view	173627
MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_002	view	119481
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002	view	147410
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002	view	187960
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002	view	137235
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002	view	157276
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002	view	107825
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002	view	175875
MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002	view	118835
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002	view	117363
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001	view	120247
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002	view	173160
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002	view	167809
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002	view	160379
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002	view	198612
MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002	view	172066
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002	view	117532
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002	view	115443

Morse_Shifted__MD_552566534109_004

Model	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_004	view	214275
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_004	view	102039
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004	view	159579

SNAP__MD_536750310735_000

Model	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
SNAP_LiHuChen_2018_Ni__MO_913991514986_000 This Model has a disclaimer This potential is designed for Ni fcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	353684
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 This Model has a disclaimer This potential is designed for Ni-Mo chemistries, including both the elementary and binary systems. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	600377
SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 This Model has a disclaimer This potential is designed for Ni fcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	885918

No Driver

Model	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Sim_LAMMPS_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000	view	99454
Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000	view	2861007
Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000	view	2922006
Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001	view	1609344
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Ni__SM_078420412697_000	view	146350
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_000	view	129907
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000	view	222771
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000	view	228657
Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000	view	276481
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000	view	5857050

SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ni__TE_692192937218_004.txz	Tar+XZ	Linux and OS X archive
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ni__TE_692192937218_004.zip	Zip	Windows archive

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004.txz	Tar+XZ	Linux and OS X archive
SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004.zip	Zip	Windows archive

SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ni__TE_692192937218_004

Models

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Model	Error Categories	Link to Error page
EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000	other	view
EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000	other	view
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000	other	view
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000	other	view
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000	other	view
EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000	other	view
EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000	other	view
EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000	other	view
EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000	other	view
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000	other	view