Cohesive energy versus lattice constant curve for fcc Pt v004

Daniel S. Karls

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CohesiveEnergyVsLatticeConstant_fcc_Pt__TE_164136256057_004

Title A single sentence description.	Cohesive energy versus lattice constant curve for fcc Pt v004
Description	This Test computes an energy vs. lattice constant curve for fcc Pt. The curve is computed for lattice constants ranging from 0.5a_0 to 1.5a_0, where a_0 represents the equilibrium lattice constant. The value for a_0 is obtained by querying the KIM database for the results of LatticeConstantCubicEnergy_fcc_Pt when paired against the Model being used.
Species The supported atomic species.	Pt
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None

Contributor	Daniel S. Karls
Maintainer	Daniel S. Karls
Developer	Daniel S. Karls
Published on KIM	2022
How to Cite	This Test is archived in OpenKIM [1-4]. [1] Karls DS. Cohesive energy versus lattice constant curve for fcc Pt v004 [Internet]. OpenKIM; 2022. Available from: https://openkim.org/cite/TE_164136256057_004 [2] Karls DS. Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003. OpenKIM; 2019. doi:10.25950/64cb38c5 [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_164136256057_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.	CohesiveEnergyVsLatticeConstant_fcc_Pt__TE_164136256057_004
Citable Link	https://openkim.org/cite/TE_164136256057_004
KIM Item Type	Test
Driver	CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal
KIM API Version	2.2
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

Previous Version	CohesiveEnergyVsLatticeConstant_fcc_Pt__TE_164136256057_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_AdamsFoilesWolfer_1989Universal6_Pt__MO_388062184209_000	view	2128
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_000	view	2238
EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000	view	5679
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000	view	48122
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Pt__MO_601539325066_000	view	2934
EAM_Dynamo_ZhouWadleyJohnson_2001_Pt__MO_102190350384_005	view	3092

EAM_QuinticClampedSpline__MD_532469991695_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)
EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000		view	7430

EMT_Asap__MD_128315414717_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)
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001		view	2556
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pt__MO_637493005914_001		view	2188

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	3302

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_JeongLee_2020_PtC__MO_716623333967_002	view	4123
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002	view	7657
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002	view	5978
MEAM_LAMMPS_KimSeolJi_2017_PtCo__MO_545073984441_002	view	6111
MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_002	view	4376
MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_002	view	6704
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002	view	6184
MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_002	view	3710
MEAM_LAMMPS_KimSeolJi_2017_PtV__MO_912978207512_002	view	7657
MEAM_LAMMPS_LeeShimBaskes_2003_Pt__MO_534993486058_001	view	3183

QUIP__MD_915965102628_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)
QUIP_GAP_Xu_2003_Pt__MO_370837021112_000		view	245304

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_AlbeNordlundAverback_2002_PtC__MO_500121566391_004		view	2503

Errors

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Files

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

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CohesiveEnergyVsLatticeConstant_fcc_Pt__TE_164136256057_004.zip	Zip	Windows archive

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CohesiveEnergyVsLatticeConstant__TD_554653289799_003.zip	Zip	Windows archive

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