Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Mo v000

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GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Mo__TE_107990591816_000

There is a newer version of this item. See GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Mo__TE_107990591816_001

Title A single sentence description.	Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Mo v000
Description	Compute grain boundary energy relation for a Mo 111 STGB
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.	None

Contributor	Brandon Runnels
Maintainer	Brandon Runnels
Published on KIM	2019
How to Cite	Click here to download this citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_107990591816_000
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.	GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Mo__TE_107990591816_000
Citable Link	https://openkim.org/cite/TE_107990591816_000
KIM Item Type	Test
Driver	GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:brunnels@noreply.openkim.org,2016-02-18:property/grain-boundary-symmetric-tilt-energy-relaxed-relation-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.	LAMMPS
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one.	100.00% Python

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	1557446
EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005	view	1736152
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mo__MO_230319944007_000	view	1683988

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	1043665

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_ParkFellingerLenosky_2012_Mo__MO_269937397263_000		view	29978182

MEAM_LAMMPS__MD_249792265679_001

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_001	view	14250698
MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_001	view	14104771
MEAM_LAMMPS_LeeBaskesKim_2001_Mo__MO_805823015127_000	view	7346265
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_001	view	32195739
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_001	view	14275544

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	43691664
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_004	view	13045605
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_004	view	26233335

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	184640880
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	72855638
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	71110860
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	69994416

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	171242999
SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001		view	15242170

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	370187219

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_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000		view	1450798
Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_000		view	53383187

Errors

LJ__MD_414112407348_003

Model	Error Categories	Link to Error page
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003	other	view

MEAM_LAMMPS__MD_249792265679_001

Model	Error Categories	Link to Error page
MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_001	other	view

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Mo__SM_769176993156_000	other	view

Files

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

Download

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Mo__TE_107990591816_000.txz	Tar+XZ	Linux and OS X archive
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc111_Mo__TE_107990591816_000.zip	Zip	Windows archive

Download Dependency

This Test requires a Test Driver. Archives for the Test Driver GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002 appear below.

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002.txz	Tar+XZ	Linux and OS X archive
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002.zip	Zip	Windows archive

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