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EquilibriumCrystalStructure_A_cF4_225_a_Ti__TE_581256035846_000

Title
A single sentence description.
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_a v000
Description Computes the equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_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:
4.2228, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/Ti1_ICSD_168322/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:cffcff87879f1cfe
Species
The supported atomic species.
Ti
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_581256035846_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.
EquilibriumCrystalStructure_A_cF4_225_a_Ti__TE_581256035846_000
Citable Link https://openkim.org/cite/TE_581256035846_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
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


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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_MendelevUnderwoodAckland_2016pot3_Ti__MO_819959112190_000 view 79216
EAM_Dynamo_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_000 view 72295
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ti__MO_101966451181_000 view 85768
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 79170
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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_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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_001 view 77290
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_HennigLenoskyTrinkle_2008_Ti__MO_520569947398_002 view 68909
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 view 83447
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 view 75987
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 view 79608
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 91642
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002 view 77867
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 76564
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 view 67510
MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_002 view 73879
MEAM_LAMMPS_KimLeeBaskes_2006_Ti__MO_472654156677_001 view 77032
MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_002 view 76932
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 view 81000
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 view 70823
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 view 80384
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 view 68025
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 view 77549
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 view 65743
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 view 60442
Tersoff_LAMMPS__MD_077075034781_005
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)
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 view 79369
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 view 86725
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 view 86357
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_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 view 4060355
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 view 60369
Sim_LAMMPS_MEAM_HennigLenoskyTrinkle_2008_Ti__SM_318953488749_000 view 74209
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 69203
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 view 82403
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 view 73768
Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 view 107954
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000 view 182300





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