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VacancyFormationMigration_hcp_Mg__TE_510743441348_001

Title
A single sentence description.
Vacancy formation and migration energy for hcp Mg
Description Computes relaxed monovacancy formation and migration energy for hcp Mg at zero temperature and zero pressure
Species
The supported atomic species.
Mg
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Junhao Li
Maintainer Daniel S. Karls
Developer Junhao Li
Published on KIM 2023
How to Cite

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

[1] Jónsson H, Mills G, Jacobsen KW. Nudged elastic band method for finding minimum energy paths of transitions. In: Classical and quantum dynamics in condensed phase simulations. 1998. p. 385–404. doi:10.1142/9789812839664_0016

[2] Li J. Vacancy formation and migration energy for hcp Mg [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_510743441348_001

[3] Li J, Fuemmeler E. Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001. OpenKIM; 2023. doi:10.25950/c27ba3cd

[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_510743441348_001
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.
VacancyFormationMigration_hcp_Mg__TE_510743441348_001
Citable Link https://openkim.org/cite/TE_510743441348_001
KIM Item TypeTest
DriverVacancyFormationMigration__TD_554849987965_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3.0
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 VacancyFormationMigration_hcp_Mg__TE_510743441348_000


EAM_Dynamo__MD_120291908751_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)
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 view 706757
EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 view 820206
EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 view 1121093
EAM_Dynamo_SunMendelevBecker_2006_Mg__MO_848345414202_005 view 1474030
EAM_Dynamo_WilsonMendelev_2016_Mg__MO_574574915905_000 view 1557810
EAM_Dynamo_ZhouJohnsonWadley_2004_Mg__MO_137404467969_005 view 791568
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Mg__MO_894868634445_000 view 737898
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_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 view 4524790
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 view 22791582
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_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_002 view 875274
MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 view 1119694
MEAM_LAMMPS_JangKimLee_2018_ZnMg__MO_474962707676_002 view 807249
MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 view 870783
MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 view 6497083
MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_002 view 976502
MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002 view 973042
MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 view 705726
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002 view 852452
MEAM_LAMMPS_KimLee_2017_MgNd__MO_059320827436_002 view 922980
MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002 view 719567
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_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000 view 3170467


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