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SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Ba__TE_183188645541_003

Title
A single sentence description.
Broken-bond fit of high-symmetry surface energies in bcc Ba
Description Computes the formation energy of several high-symmetry surfaces in bcc Ba and uses them to fit a broken-bond model
Species
The supported atomic species.
Ba
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_183188645541_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_Ba__TE_183188645541_003
Citable Link https://openkim.org/cite/TE_183188645541_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_Ba__TE_183188645541_002


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 61828
Morse_Shifted__MD_552566534109_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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ba__MO_676977998912_003 view 74020
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ba__MO_143487634619_003 view 33721
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_003 view 50181


  • No Errors associated with this Test




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