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SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Ta__TE_865925447546_003

Title
A single sentence description.
Broken-bond fit of high-symmetry surface energies in bcc Ta
Description Computes the formation energy of several high-symmetry surfaces in bcc Ta and uses them to fit a broken-bond model
Species
The supported atomic species.
Ta
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 2018
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_865925447546_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_Ta__TE_865925447546_003
Citable Link https://openkim.org/cite/TE_865925447546_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_Ta__TE_865925447546_002


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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_LiSiegelAdams_2003_Ta__MO_103054252769_005 view 8151
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EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_000 view 13476
EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005 view 16139
EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000 view 16716
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_000 view 17165
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ta__MO_568033730744_000 view 15625
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_Ta__MO_261274272789_002 view 15818
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 121345
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_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 view 62919
Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000 view 488494
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Ta__SM_907764821792_000 view 139153
Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 view 44823


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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