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SurfaceEnergyCubicCrystalBrokenBondFit_bcc_W__TE_378149060769_004

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

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

[1] Broken-bond fit of high-symmetry surface energies in bcc W v004. OpenKIM; 2019.

[2] 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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_378149060769_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_bcc_W__TE_378149060769_004
Citable Link https://openkim.org/cite/TE_378149060769_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_bcc_W__TE_378149060769_003


EAM_Dynamo__MD_120291908751_005
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied 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_2003_W__MO_141627196590_005 view 13179
EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 view 15099
EAM_Dynamo_BonnyGrigorev1Terentyev_2017_W__MO_234187151804_000 view 15995
EAM_Dynamo_BonnyTerentyev_2014EAM1_W__MO_292520929154_000 view 15963
EAM_Dynamo_BonnyTerentyev_2014EAM2_W__MO_626183701337_000 view 15643
EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 view 13243
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 view 17338
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_000 view 16794
EAM_Dynamo_MarinicaVentelonGilbert_2013EAM4__MO_046576227003_000 view 17978
EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005 view 16762
EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 view 22424
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_W__MO_914556822329_000 view 16794
EAM_MagneticCubic__MD_620624592962_002
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied 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_DerletNguyenDudarev_2007_W__MO_195478838873_002 view 18042
LJ__MD_414112407348_003
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied 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 141455
MEAM_LAMMPS__MD_249792265679_000
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied 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)
MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_000 view 70949
MEAM_LAMMPS_ParkFellingerLenosky_2012_W__MO_560940542741_000 view 65831
MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_000 view 41508
Morse_Shifted__MD_552566534109_004
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied 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_W__MO_646516726498_004 view 169841
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 view 99130
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004 view 129243
SNAP__MD_536750310735_000
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied 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)
SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 view 129174
No Driver
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied 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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 view 155083
Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 view 216981
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 view 188095





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