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SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Al__TE_761372278666_004

Title
A single sentence description.
Broken-bond fit of high-symmetry surface energies in fcc Al v004
Description Computes the formation energy of several high-symmetry surfaces in fcc Al and uses them to fit a broken-bond model
Species
The supported atomic species.
Al
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer-generated
Contributor mattbierbaum
Maintainer mattbierbaum
Author Matt Bierbaum
Publication Year 2019
Item Citation

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

[1] Bierbaum M. Broken-bond fit of high-symmetry surface energies in fcc Al v004. OpenKIM; 2019.

[2] Bierbaum M. High-symmetry surface energies in cubic lattices and broken bond model v004. OpenKIM; 2019. doi:10.25950/6c43a4e6

[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_761372278666_004
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.
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Al__TE_761372278666_004
Citable Link https://openkim.org/cite/TE_761372278666_004
KIM Item TypeTest
DriverSurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
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 SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Al__TE_761372278666_003


Models

EAM_CubicNaturalSpline__MD_853402641673_002
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_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 view 21593
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 21369
EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 view 25879
EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 view 20601
EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 view 30773
EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000 view 23704
EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 view 20825
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 view 29046
EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 view 22168
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 view 26327
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 view 33812
EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005 view 23448
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 26103
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 view 29846
EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005 view 23800
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 view 22328
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 view 24216
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 view 27670
EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 view 27127
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 view 25431
EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005 view 21049
EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 view 25143
EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005 view 29814
EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000 view 28662
EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005 view 26679
EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000 view 44209
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000 view 27607
EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005 view 29270
EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005 view 28982
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 54093
EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 view 37075
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 29590
EAM_QuinticClampedSpline__MD_532469991695_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_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002 view 21657
EAM_QuinticHermiteSpline__MD_029719603993_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_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002 view 22040
EMT_Asap__MD_128315414717_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)
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001 view 31605
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 view 29590
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 565406
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_003 view 133616
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_003 view 43473
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_003 view 84843
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)
EAM_ErcolessiAdams_1994_Al__MO_324507536345_002 view 23096
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 view 96671
Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 view 345321
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 view 216917
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 253193
Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 view 249514
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 view 249002
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_Al__SM_404097633924_000 view 326192


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view




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