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ElasticConstantsCubic_diamond_Al__TE_677832100573_001

Title
A single sentence description.
Elastic constants for diamond Al at zero temperature v001
Description Given the zero-pressure, zero-temperature lattice constant of diamond Al, 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.
Al
Disclaimer
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
Computer-generated
Contributor tadmor
Maintainer tadmor
Author Junhao Li and Ellad Tadmor
Publication Year 2019
Item Citation

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] Li J, Tadmor E. Elastic constants for diamond Al at zero temperature v001. OpenKIM; 2019.

[3] Li J, Tadmor E. 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.
Short KIM ID
The unique KIM identifier code.
TE_677832100573_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.
ElasticConstantsCubic_diamond_Al__TE_677832100573_001
Citable Link https://openkim.org/cite/TE_677832100573_001
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_diamond_Al__TE_677832100573_000


Models

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_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 view 30102
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 view 41426
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 view 14363
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 19993
Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 view 10940
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 view 11612
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000 view 9501
EAM_Dynamo__MD_120291908751_005
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)
EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 view 5534
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 view 9213
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 view 2975
EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005 view 3903
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000 view 7933
EAM_IMD__MD_113599595631_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)
EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 view 4894
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 3807
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 58188


Errors

EAM_CubicNaturalSpline__MD_853402641673_002

EAM_Dynamo__MD_120291908751_005
Model Error Categories Link to Error page
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 view
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000 view
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 view
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 view
EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000 view
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 view
EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 view
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 view
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005 view
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view
EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005 view
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 view
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 view
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 view
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005 view
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005 view
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000 view
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000 view
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005 view
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view

EAM_IMD__MD_113599595631_003
Model Error Categories Link to Error page
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view

EAM_QuinticClampedSpline__MD_532469991695_003

EAM_QuinticHermiteSpline__MD_029719603993_003

EMT_Asap__MD_128315414717_004

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 view

Morse_Shifted__MD_552566534109_002

Morse_Shifted__MD_552566534109_003

No Driver
Model Error Categories Link to Error page
EAM_ErcolessiAdams_1994_Al__MO_324507536345_002 view




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