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EquilibriumCrystalStructure_A_cI2_229_a_Ni__TE_796628326657_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v001
Description Computes the equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a. The initial guess for these parameters is:
2.7844, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Ni1_ICSD_183264/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:bfdbcd4abaaf6e79
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 I Nikiforov
Maintainer I Nikiforov
Developer I Nikiforov
Ellad B. Tadmor
Daniel S. Karls
Moon-ki Choi
Published on KIM 2023
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_796628326657_001
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.
EquilibriumCrystalStructure_A_cI2_229_a_Ni__TE_796628326657_001
Citable Link https://openkim.org/cite/TE_796628326657_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
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 EquilibriumCrystalStructure_A_cI2_229_a_Ni__TE_796628326657_000


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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)
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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)
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EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 view 65081
EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000 view 69056
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 view 56025
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EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 view 72074
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 69130
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 63534
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 73989
EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 view 58823
EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 view 58381
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 view 65301
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EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 view 72663
EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000 view 63093
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000 view 78774
EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_000 view 76344
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 view 81424
EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005 view 61399
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EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view 61988
EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 view 77596
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 82455
EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 view 76713
EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000 view 63829
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view 77007
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 82308
EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 view 66479
EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000 view 69277
EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000 view 61326
EAM_Dynamo_TehranchiCurtin_2010_NiH__MO_535504325462_003 view 76050
EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 view 80614
EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 view 78259
EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 view 70823
EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005 view 76271
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ni__MO_593762436933_000 view 61399
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)
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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)
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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)
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MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Ni__MO_700541006254_002 view 62209
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 view 71633
MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002 view 64712
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002 view 50945
MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_002 view 55363
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_002 view 56614
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 view 64344
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 view 63534
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 63240
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002 view 57424
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 view 54847
MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_002 view 60663
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_002 view 60148
MEAM_LAMMPS_LeeShimBaskes_2003_Ni__MO_000553624872_001 view 54258
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 view 62062
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 view 63461
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002 view 53228
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 view 56393
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002 view 76197
MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002 view 79363
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 view 79216
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 view 80320
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_004 view 62283
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_004 view 65743
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004 view 80173
SNAP__MD_536750310735_000
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)
SNAP_LiHuChen_2018_Ni__MO_913991514986_000 view 78774
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 view 76197
SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 view 79510
SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000 view 79216
No Driver
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)
Sim_LAMMPS_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 view 92099
Sim_LAMMPS_ADP_XuWangQian_2022_NiPd__SM_559286646876_000 view 83191
Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 view 89891
Sim_LAMMPS_Buckingham_FisherMatsubara_2005_NiO__SM_337243826931_000 view 1074049
Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 view 81424
Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Ni__SM_078420412697_001 view 68099
Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_001 view 67657
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 view 74430
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 view 89670
Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000 view 72737
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 view 106455





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