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SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Fe__TE_493894422725_003

Title
A single sentence description.
Broken-bond fit of high-symmetry surface energies in bcc Fe
Description Computes the formation energy of several high-symmetry surfaces in bcc Fe and uses them to fit a broken-bond model
Species
The supported atomic species.
Fe
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 mattbierbaum
Maintainer mattbierbaum
Author Matt Bierbaum
Publication Year 2018
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
TE_493894422725_003
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_bcc_Fe__TE_493894422725_003
Citable Link https://openkim.org/cite/TE_493894422725_003
KIM Item TypeTest
DriverSurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003
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_bcc_Fe__TE_493894422725_002
SurfaceEnergyCubicCrystalBrokenBondFit bcc Fe TE_493894422725_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_AcklandBaconCalder_1997_Fe__MO_142799717516_005 view 8697
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 view 10815
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 11328
EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 view 21790
EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 view 11938
EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 11874
EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 view 10654
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 view 11713
EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 view 12580
EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 view 12451
EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 view 11071
EAM_Dynamo_MendelevHan_Fe__MO_807997826449_000 view 11424
EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 view 11456
EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 view 11424
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 view 12772
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 view 13799
EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 view 11007
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000 view 11617
EAM_Magnetic2GQuintic__MD_543355979582_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_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_002 view 10526
EAM_MagneticCubic__MD_620624592962_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_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002 view 10365
EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 view 12355
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 127209
Morse_Shifted__MD_552566534109_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_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_002 view 60139
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_002 view 29074
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_002 view 42553
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)
Pair_Johnson_Fe__MO_857282754307_003 view 8376



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