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LatticeConstantHexagonalEnergy_hcp_C__TE_698171651321_005

Title
A single sentence description.
Equilibrium lattice constants for hcp C v005
Description Computes the equilibrium lattice constants for hcp C at zero temperature and pressure using simplex minimization.
Species
The supported atomic species.
C
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor karls
Maintainer karls
Author Daniel S. Karls and Junhao Li
Publication Year 2019
Item Citation

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

[1] Karls DS, Li J. Equilibrium lattice constants for hcp C v005. OpenKIM; 2019.

[2] Karls DS, Li J. 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.
Short KIM ID
The unique KIM identifier code.
TE_698171651321_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_C__TE_698171651321_005
Citable Link https://openkim.org/cite/TE_698171651321_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_C__TE_698171651321_004


Models

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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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 view 1720258
ThreeBodyBondOrder_KDS__MD_697985444380_000
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)
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 view 69020
hNN__MD_435082866799_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)
hNN_WenTadmor_2019Grx_C__MO_421038499185_001 view 408951
No Driver
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)
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 view 33173
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 view 21266
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 37503
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 view 32314
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 22858


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Model Error Categories Link to Error page
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MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
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Model Error Categories Link to Error page
model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 mismatch view
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Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 other view
Sim_LAMMPS_EDIP_JiangMorganSzlufarska_2012_SiC__SM_435704953434_000 other view
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 other view
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_000 other view
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_000 other view
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 other view
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 other view
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Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 other view
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 other view




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