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EquilibriumCrystalStructure_A_hP2_194_c_Ti__TE_650953814278_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v001
Description Computes the equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c 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, c/a. The initial guess for these parameters is:
3.0022, 1.5915662, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Ti1_ICSD_44872/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:0e542fd242914266
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_650953814278_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_hP2_194_c_Ti__TE_650953814278_001
Citable Link https://openkim.org/cite/TE_650953814278_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_hP2_194_c_Ti__TE_650953814278_000


EAM_Dynamo__MD_120291908751_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)
EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005 view 43322
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 74651
EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000 view 43990
EAM_Dynamo_MendelevUnderwoodAckland_2016pot3_Ti__MO_819959112190_000 view 44841
EAM_Dynamo_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_000 view 45570
EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005 view 43565
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ti__MO_101966451181_000 view 45509
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 73032
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 view 43565
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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 view 64050
MEAM_LAMMPS_HennigLenoskyTrinkle_2008_Ti__MO_520569947398_002 view 46664
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 view 61179
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 view 49033
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002 view 59559
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 view 48365
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002 view 48973
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002 view 49398
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 view 48851
MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_002 view 49094
MEAM_LAMMPS_KimLeeBaskes_2006_Ti__MO_472654156677_001 view 57056
MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_002 view 55289
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002 view 63755
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 view 48061
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 view 49547
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 view 70234
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 view 48000
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 view 72443
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 view 55657
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 47697
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 view 75387
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 view 50127





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