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SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Au__TE_440844375214_004

Title
A single sentence description.
Broken-bond fit of high-symmetry surface energies in fcc Au v004
Description Computes the formation energy of several high-symmetry surfaces in fcc Au and uses them to fit a broken-bond model
Species
The supported atomic species.
Au
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 Au 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_440844375214_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_Au__TE_440844375214_004
Citable Link https://openkim.org/cite/TE_440844375214_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_Au__TE_440844375214_003


Models

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_Ackland_1987_Au__MO_754413982908_000 view 22488
EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005 view 21816
EAM_Dynamo_AdamsFoilesWolfer_1989_Au__MO_087738844640_000 view 23320
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_000 view 23320
EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000 view 28982
EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 view 30965
EAM_Dynamo_Olsson_2010_Au__MO_228280943430_000 view 27191
EAM_Dynamo_Pun_2017_Au__MO_188701096956_000 view 28726
EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_000 view 30997
EAM_Dynamo_ZhouJohnsonWadley_2004_Au__MO_468407568810_005 view 30038
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 view 30102
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Au__MO_684444719999_000 view 30613
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_AlAgAuCuNiPdPt__MO_115316750986_001 view 33109
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001 view 32565
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 405684
Morse_EIP__MD_429561112321_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)
Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 view 1161617
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_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 view 114489


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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