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SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pd__TE_297899487595_004

Title
A single sentence description.
Broken-bond fit of high-symmetry surface energies in fcc Pd v004
Description Computes the formation energy of several high-symmetry surfaces in fcc Pd and uses them to fit a broken-bond model
Species
The supported atomic species.
Pd
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 Pd 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_297899487595_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_Pd__TE_297899487595_004
Citable Link https://openkim.org/cite/TE_297899487595_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_Pd__TE_297899487595_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_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000 view 23800
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_000 view 23608
EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 view 27447
EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 view 27511
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 view 28406
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pd__MO_993644691224_000 view 30645
EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 view 26199
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_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 view 33972
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 38035
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pd__MO_066802556726_001 view 33173
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 388858


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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