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SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Mo__TE_336897536534_004

Title
A single sentence description.
Broken-bond fit of high-symmetry surface energies in bcc Mo v004
Description Computes the formation energy of several high-symmetry surfaces in bcc Mo and uses them to fit a broken-bond model
Species
The supported atomic species.
Mo
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] Bierbaum M. Broken-bond fit of high-symmetry surface energies in bcc Mo v004 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_336897536534_004

[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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_336897536534_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_Mo__TE_336897536534_004
Citable Link https://openkim.org/cite/TE_336897536534_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_Mo__TE_336897536534_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_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 view 15323
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EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mo__MO_230319944007_000 view 17210
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_Mo__MO_424746498193_002 view 15387
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 150572
MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_JeongParkDo_2018_PdMo__MO_356501945107_002 view 97023
MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_002 view 92150
MEAM_LAMMPS_LeeBaskesKim_2001_Mo__MO_805823015127_001 view 72785
MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_002 view 140617
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002 view 119153
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002 view 97252
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_Mo__MO_666830945336_004 view 419567
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_004 view 115529
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_004 view 171759
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 157245
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 view 151575
SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000 view 156932
SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 view 465658
SW_MX2__MD_242389978788_001
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)
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 view 382215
SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 view 52078
Tersoff_LAMMPS__MD_077075034781_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)
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 view 933701
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_MEAM_ParkFellingerLenosky_2012_Mo__SM_769176993156_000 view 218773
Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_000 view 376287





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