Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hR8_148_cf v003

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

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EquilibriumCrystalStructure_A_hR8_148_cf_Ge__TE_270159045637_003

Title A single sentence description.	Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hR8_148_cf v003
Description	Computes the equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hR8_148_cf at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guess for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation is used: a (angstrom): 9.987862, c/a: 0.59467082, x1: 0.28459834, x2: 0.97083447, y2: 0.27554619, z2: 0.46752457, obtained from OpenKIM Reference Data item RD_682179814487_000
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	2025
How to Cite	This Test is archived in OpenKIM [1-4]. [1] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for Ge in AFLOW crystal prototype A_hR8_148_cf v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_270159045637_003 [2] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003. OpenKIM; 2025. doi:10.25950/866c7cfa [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
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_270159045637_003
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_hR8_148_cf_Ge__TE_270159045637_003
Citable Link	https://openkim.org/cite/TE_270159045637_003
KIM Item Type	Test
Driver	EquilibriumCrystalStructure__TD_457028483760_003
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 tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-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_hR8_148_cf_Ge__TE_270159045637_002

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	300276

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	259263
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	186715

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	230645
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004		view	178817

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_002

Model	Error Categories	Link to Error page
MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_001	other	view

SW__MD_335816936951_005

Model	Error Categories	Link to Error page
SW_DingAndersen_1986_Ge__MO_775478537242_000	other	view

ThreeBodyBondOrder_KDS__MD_697985444380_000

Model	Error Categories	Link to Error page
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Ge__MO_216597146527_000	other	view

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