Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cP1_221_a v003

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

Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_A_cP1_221_a_Ca__TE_915019831659_003

Title A single sentence description.	Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cP1_221_a v003
Description	Computes the equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cP1_221_a 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): 3.5035, obtained from OpenKIM Reference Data item RD_020959499714_000
Species The supported atomic species.	Ca
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 Ca in AFLOW crystal prototype A_cP1_221_a v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_915019831659_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_915019831659_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_cP1_221_a_Ca__TE_915019831659_003
Citable Link	https://openkim.org/cite/TE_915019831659_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_cP1_221_a_Ca__TE_915019831659_002

Models

EAM_Dynamo__MD_120291908751_006

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_Dynamo_ShengKramerCadien_2011_Ca__MO_382426954533_001		view	147586

EAM_IMD__MD_113599595631_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_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003		view	185202

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	137318

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_JangSeolLee_2019_CaZnMg__MO_708495328010_002		view	190167
MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002		view	135677

Morse_Shifted__MD_552566534109_004

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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_004	view	139262
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_004	view	176555
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_004	view	166786

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_CaTi__MO_149740904039_000 This Model has a disclaimer Several models from the PolyMLP repository are available for CaTi, 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 p1 (this model).	view	110644
PolyMLP_Seko_2022p2_CaGa__MO_576362609785_000 This Model has a disclaimer Several models from the PolyMLP repository are available for CaGa, 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	180579
PolyMLP_Seko_2022p2_CaSc__MO_965847074706_000 This Model has a disclaimer Several models from the PolyMLP repository are available for CaSc, 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	133125

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_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000		view	135252
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000		view	205460

Errors

No Errors associated with this Test

Files

Download

Download Dependency

This Test requires a Test Driver. Click below for the Test Driver EquilibriumCrystalStructure__TD_457028483760_003 archive.

Wiki

Wiki is ready to accept new content.