Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cF4_225_a v002

I Nikiforov; Ellad B. Tadmor; Daniel S. Karls; Moon-ki Choi

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EquilibriumCrystalStructure_A_cF4_225_a_Ge__TE_586779313000_002

Title A single sentence description.	Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cF4_225_a v002
Description	Computes the equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cF4_225_a at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a. The initial guess for these parameters is: 4.2619, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/Ge1_ICSD_636526/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:734ad4196d07e508
Species The supported atomic species.	Ge
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	Computer generated

Contributor	I Nikiforov
Maintainer	I Nikiforov
Developer	I Nikiforov Ellad B. Tadmor Daniel S. Karls Moon-ki Choi
Published on KIM	2024
How to Cite	This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002 [2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_cF4_225_a v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_586779313000_002 [3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3 [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_586779313000_002
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.	EquilibriumCrystalStructure_A_cF4_225_a_Ge__TE_586779313000_002
Citable Link	https://openkim.org/cite/TE_586779313000_002
KIM Item Type	Test
Driver	EquilibriumCrystalStructure__TD_457028483760_002
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt
KIM API Version	2.3
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	EquilibriumCrystalStructure_A_cF4_225_a_Ge__TE_586779313000_001

Models

EDIP__MD_506186535567_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)
EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001		view	52618

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	122652

MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_001		view	62461

SNAP__MD_536750310735_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)
SNAP_ZuoChenLi_2019_Ge__MO_183216355174_000 This Model has a disclaimer This potential is designed for Ge diamond 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	97621
SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 This Model has a disclaimer This potential is designed for Ge diamond 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	51740119

SW__MD_335816936951_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)
SW_DingAndersen_1986_Ge__MO_775478537242_000		view	66168

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_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_000		view	53347
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004		view	53287

Errors

ThreeBodyBondOrder_KDS__MD_697985444380_000

Model	Error Categories	Link to Error page
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Ge__MO_216597146527_000	other	view

Files

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

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