Jump to: Models | Files | Wiki

LatticeConstantHexagonalEnergy_hcp_Ti__TE_433102354515_005

Title
A single sentence description.
Equilibrium lattice constants for hcp Ti v005
Description Computes the equilibrium lattice constants for hcp Ti at zero temperature and pressure using simplex minimization.
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 Junhao Li
Maintainer Junhao Li
Published on KIM 2019
How to Cite

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

[1] Equilibrium lattice constants for hcp Ti v005. OpenKIM; 2019.

[2] Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005. OpenKIM; 2019. doi:10.25950/c339ca32

[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_433102354515_005
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.
LatticeConstantHexagonalEnergy_hcp_Ti__TE_433102354515_005
Citable Link https://openkim.org/cite/TE_433102354515_005
KIM Item TypeTest
DriverLatticeConstantHexagonalEnergy__TD_942334626465_005
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.0
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 LatticeConstantHexagonalEnergy_hcp_Ti__TE_433102354515_004


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 22349
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 25915
EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000 view 121301
EAM_Dynamo_MendelevUnderwoodAckland_2016pot3_Ti__MO_819959112190_000 view 132441
EAM_Dynamo_MendelevUnderwoodAckland_2016pset2_Ti__MO_938747375043_000 view 142049
EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005 view 28780
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ti__MO_101966451181_000 view 29003
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 30531
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 272771
MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_000 view 28809
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_000 view 36517
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 667973
MEAM_LAMMPS_HennigLenoskyTrinkle_2008_Ti__MO_520569947398_001 view 84989
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_001 view 1720081
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_001 view 120923
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_001 view 402495
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001 view 626976
MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_001 view 254608
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_001 view 134669
MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_001 view 115224
MEAM_LAMMPS_KimLeeBaskes_2006_Ti__MO_472654156677_000 view 75818
MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_001 view 114011
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_001 view 437534
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_001 view 550432
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_001 view 286982
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_001 view 297455
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_001 view 256836
MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_001 view 86301
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 56265
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 view 37309
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 view 68170
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_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 35975





This Test requires a Test Driver. Archives for the Test Driver LatticeConstantHexagonalEnergy__TD_942334626465_005 appear below.


LatticeConstantHexagonalEnergy__TD_942334626465_005.txz Tar+XZ Linux and OS X archive
LatticeConstantHexagonalEnergy__TD_942334626465_005.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content