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ElasticConstantsCubic_sc_C__TE_994329625827_006

Title
A single sentence description.
Elastic constants for sc C at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of sc C, this Test computes the corresponding elastic constants using numerical differentiation of the potential energy w.r.t. strain of the unit cell.
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 Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Publication Year 2019
How to Cite

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6

[2] Elastic constants for sc C at zero temperature v006. OpenKIM; 2019.

[3] Elastic constants for cubic crystals at zero temperature and pressure v006. OpenKIM; 2019. doi:10.25950/5853fb8f

[4] 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

[5] 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_994329625827_006
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.
ElasticConstantsCubic_sc_C__TE_994329625827_006
Citable Link https://openkim.org/cite/TE_994329625827_006
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_006
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 ElasticConstantsCubic_sc_C__TE_994329625827_005


Models

LJ__MD_414112407348_003
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 69096
MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000 view 3317
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 view 4675
MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_000 view 3949
MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_000 view 3159
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000 view 3506
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000 view 3885
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_000 view 9571
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_000 view 13109
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_000 view 3791
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 view 3917
MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_000 view 3854
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_000 view 4391
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003 view 3222
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004 view 13267
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003 view 18448
Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_003 view 3127
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_003 view 3633
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 8072
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_LCBOP_LosFasolino_2003_C__SM_469631949122_000 view 6686
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 3103
Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 view 3519
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 view 2495
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 view 13202
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 view 12979
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 view 4731
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 view 7581


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view

No Driver
Model Error Categories Link to Error page
model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 mismatch view




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ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive

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