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VacancyFormationEnergyRelaxationVolume_fcc_Ni__TE_904565390529_000

Title
A single sentence description.
Monovacancy formation energy and relaxation volume for fcc Ni
Description
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.
None
Contributor Junhao Li
Maintainer Daniel S. Karls
Publication Year 2018
Item Citation

This Test is archived in OpenKIM [1-4].

[1] Monovacancy formation energy and relaxation volume for fcc Ni. OpenKIM; 2018.

[2] Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals. OpenKIM; 2018.

[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_904565390529_000
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.
VacancyFormationEnergyRelaxationVolume_fcc_Ni__TE_904565390529_000
Citable Link https://openkim.org/cite/TE_904565390529_000
KIM Item TypeTest
DriverVacancyFormationEnergyRelaxationVolume__TD_647413317626_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.9.0
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


Models

EAM_CubicNaturalSpline__MD_853402641673_001
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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_Angelo_Moody_Ni__MO_800536961967_001 view 231484
EAM_Dynamo__MD_120291908751_004
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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_Angelo_Moody_Baskes_modified_by_Tehranchi_Curtin_Song_Ni_H__MO_535504325462_002 view 270747
EAM_Dynamo_Ackland_Tichy_Ni__MO_977363131043_004 view 199794
EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_004 view 265722
EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_004 view 326410
EAM_Dynamo_Bonny_Pasianot_FeNi__MO_267721408934_004 view 315070
EAM_Dynamo_Mendelev_Ni__MO_832600236922_004 view 255781
EAM_Dynamo_Mendelev_NiZr__MO_149104665840_004 view 357347
EAM_Dynamo_Mishin_Farkas_Ni__MO_400591584784_004 view 277853
EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 view 400126
EAM_Dynamo_Mishin_NiAl__MO_101214310689_004 view 372384
EAM_Dynamo_Onat_Durukanoglu_CuNi__MO_592013496703_004 view 363735
EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 view 358459
EAM_Dynamo_Zhou_Johnson_Ni__MO_110256178378_004 view 502446
EMT_Asap__MD_128315414717_002
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 view 319803
LennardJones612__MD_414112407348_002
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
LennardJones612_UniversalShifted__MO_959249795837_002 view 498965
Pair_Morse_Shifted__MD_552566534109_001
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ni__MO_381861218831_001 view 1323540
Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ni__MO_322509103239_001 view 580589
Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ni__MO_758825945924_001 view 822635


Errors

EAM_CubicNaturalSpline__MD_853402641673_002
Model Error Categories Link to Error page
EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_003 mismatch view

EAM_Dynamo__MD_120291908751_005
Model Error Categories Link to Error page
EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 mismatch view

EMT_Asap__MD_128315414717_004

IMD_EAM__MD_113599595631_002

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

MEAM_LAMMPS__MD_249792265679_000
Model Error Categories Link to Error page
MEAM_LAMMPS_AsadiZaeemNouranian_2015_Ni__MO_700541006254_000 mismatch view
MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_000 mismatch view
MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_000 mismatch view
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_000 mismatch view
MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_000 mismatch view
MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_000 mismatch view
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_000 mismatch view
MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_000 mismatch view
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_000 mismatch view
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_000 mismatch view
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_000 mismatch view
MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_000 mismatch view
MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_000 mismatch view
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_000 mismatch view
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_000 mismatch view
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_000 mismatch view
MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_000 mismatch view
MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_000 mismatch view
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_000 mismatch view
MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_000 mismatch view

Morse_Shifted__MD_552566534109_004

SNAP__MD_536750310735_000

No Driver




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