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ElasticConstantsCubic_fcc_Pt__TE_304169980530_006

Title
A single sentence description.
Elastic constants for fcc Pt at zero temperature v006
Description Given the zero-pressure, zero-temperature lattice constant of fcc Pt, this Test computes the corresponding elastic constants using numerical differentiation of the potential energy w.r.t. strain of the unit cell.
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.
Computer-generated
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Publication Year 2019
How to Cite

This Test originally published in [1] is archived in OpenKIM [2-5].

[1] Huntington HB. The Elastic Constants of Crystals. Solid State Physics. 1958;7:213–351. doi:10.1016/S0081-1947(08)60553-6

[2] Elastic constants for fcc Pt at zero temperature v006. OpenKIM; 2019.

[3] Elastic constants for cubic crystals at zero temperature and pressure v006. OpenKIM; 2019. doi:10.25950/5853fb8f

[4] 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

[5] 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_304169980530_006
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.
ElasticConstantsCubic_fcc_Pt__TE_304169980530_006
Citable Link https://openkim.org/cite/TE_304169980530_006
KIM Item TypeTest
DriverElasticConstantsCubic__TD_011862047401_006
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 ElasticConstantsCubic_fcc_Pt__TE_304169980530_005


Models

EAM_Dynamo__MD_120291908751_005
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Usertime muliplied 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 2047
EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_000 view 1887
EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 view 4159
EAM_Dynamo_ZhouWadleyJohnson_2001_Pt__MO_102190350384_005 view 6686
EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pt__MO_601539325066_000 view 6494
EAM_QuinticClampedSpline__MD_532469991695_003
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 4707
EMT_Asap__MD_128315414717_004
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 1695
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pt__MO_637493005914_001 view 1983
LJ__MD_414112407348_003
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 13371
MEAM_LAMMPS__MD_249792265679_000
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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_000 view 3412
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_000 view 3664
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_000 view 3570
MEAM_LAMMPS_KimSeolJi_2017_PtCo__MO_545073984441_000 view 8719
MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_000 view 4012
MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_000 view 8687
MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_000 view 14183
MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_000 view 3222
MEAM_LAMMPS_KimSeolJi_2017_PtV__MO_912978207512_000 view 8845
Tersoff_LAMMPS__MD_077075034781_004
Model Test Results Link to Test Results page Benchmark time
Usertime muliplied 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_003 view 3064


Errors

MEAM_2NN__MD_111291751625_001
Model Error Categories Link to Error page
MEAM_2NN_Fe_to_Ga__MO_145522277939_001 mismatch view




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ElasticConstantsCubic__TD_011862047401_006.zip Zip Windows archive

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