Elastic constants for bcc Sn at zero temperature v006

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ElasticConstantsCubic_bcc_Sn__TE_913939056748_006

Title A single sentence description.	Elastic constants for bcc Sn at zero temperature v006
Description	Given the zero-pressure, zero-temperature lattice constant of bcc Sn, 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.	Sn
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
Published on KIM	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] Li J, Tadmor E. Elastic constants for bcc Sn at zero temperature v006 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_913939056748_006 [3] Tadmor EB, Li J. 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
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_913939056748_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_bcc_Sn__TE_913939056748_006
Citable Link	https://openkim.org/cite/TE_913939056748_006
KIM Item Type	Test
Driver	ElasticConstantsCubic__TD_011862047401_006
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt
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	ElasticConstantsCubic_bcc_Sn__TE_913939056748_005

Models

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	7549

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_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_002	view	29006
MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_002	view	38430
MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_002	view	19141
MEAM_LAMMPS_KoKimKwon_2018_Sn__MO_129364204512_002	view	15158
MEAM_LAMMPS_VellaChenStillinger_2017_Sn__MO_316045643888_002	view	12295

PolyMLP__MD_367995833009_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)
PolyMLP_Seko_2022p1_SiSn__MO_118151700862_000 This Model has a disclaimer Several models from the PolyMLP repository are available for SiSn, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	19018
PolyMLP_Seko_2022p2_BeSn__MO_649082660934_000 This Model has a disclaimer Several models from the PolyMLP repository are available for BeSn, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p2 (this model).	view	49762
PolyMLP_Seko_2022p2_GeSn__MO_877602326315_000 This Model has a disclaimer Several models from the PolyMLP repository are available for GeSn, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p2 (this model).	view	14339
PolyMLP_Seko_2022p2_KSn__MO_952660254314_000 This Model has a disclaimer Less reliable for K-rich compositions. Several models from the PolyMLP repository are available for KSn, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p2 (this model).	view	20580

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_VellaChenStillinger_2017_Sn__SM_629915663723_000		view	8280

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