Broken-bond fit of high-symmetry surface energies in bcc Mo v004

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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 Type	Test
Driver	SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal
KIM API Version	2.0
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

Models

EAM_Dynamo__MD_120291908751_005

Model	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
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000	view	157308
EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005	view	17178
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 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	150572

MEAM_LAMMPS__MD_249792265679_002

Model	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	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	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 This Model has a disclaimer This potential is designed for Nb-Mo-Ta-W chemistries, including the elementary, binary, ternary and quaternary systems. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	157245
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 This Model has a disclaimer This potential is designed for Ni-Mo chemistries, including both the elementary and binary systems. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	151575
SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000 This Model has a disclaimer This potential is designed for Mo bcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	156932
SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 This Model has a disclaimer This potential is designed for Mo bcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	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 This Model has a disclaimer As with the original model by Wen et al. (2017) (or reference the model), this model is designed for two-dimensional (2D) monolayer molybdenum disulfide (MoS2), and is not appropriate for bulk MoS2 or other compounds of Mo and/or S.		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

Errors

MEAM_LAMMPS__MD_249792265679_002

Model	Error Categories	Link to Error page
MEAM_LAMMPS_JeongParkDo_2018_PdMo__MO_356501945107_002	other	view
MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_002	other	view
MEAM_LAMMPS_LeeBaskesKim_2001_Mo__MO_805823015127_001	other	view
MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_002	other	view
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002	other	view
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002	other	view

SW_MX2__MD_242389978788_001

Model	Error Categories	Link to Error page
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000	other	view

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000	other	view

Files

LICENSE.CDDL
Makefile
dependencies.edn
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
requirements.txt
results.edn.tpl
runner

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SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Mo__TE_336897536534_004.txz	Tar+XZ	Linux and OS X archive
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Mo__TE_336897536534_004.zip	Zip	Windows archive

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This Test requires a Test Driver. Archives for the Test Driver SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004 appear below.

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004.txz	Tar+XZ	Linux and OS X archive
SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004.zip	Zip	Windows archive

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