Vacancy formation and migration energy for diamond Si

Junhao Li

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VacancyFormationMigration_diamond_Si__TE_662280895854_001

Title A single sentence description.	Vacancy formation and migration energy for diamond Si
Description	Computes relaxed monovacancy formation and migration energy for diamond Si at zero temperature and zero pressure
Species The supported atomic species.	Si
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 diamond Si [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_662280895854_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_662280895854_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_diamond_Si__TE_662280895854_001
Citable Link	https://openkim.org/cite/TE_662280895854_001
KIM Item Type	Test
Driver	VacancyFormationMigration__TD_554849987965_001
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt
KIM API Version	2.3.0
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_diamond_Si__TE_662280895854_000

Models

EDIP_LAMMPS__MD_783584031339_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)
EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000		view	3240333
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000		view	4352223

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_JustoBazantKaxiras_1998_Si__MO_958932894036_002		view	4674166

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_CuiGaoCui_2012_LiSi__MO_557492625287_002	view	5566004
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002	view	5433855
MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002	view	4635957
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	3599233
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002	view	4149325
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001	view	3655626
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002	view	4818609
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002	view	4156613

MFF__MD_514777050453_001

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)
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001		view	5386297

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_Si__MO_869330304805_000 This Model has a disclaimer This potential is designed for Si 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	7367645
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 This Model has a disclaimer This potential is designed for Si 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	7167103

SW__MD_335816936951_005

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)
SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005	view	3675503
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003	view	3844094
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005	view	1876734
SW_LeeHwang_2012GGA_Si__MO_040570764911_001	view	3986697
SW_LeeHwang_2012LDA_Si__MO_517338295712_001	view	4030133
SW_StillingerWeber_1985_Si__MO_405512056662_006	view	4003188
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005	view	3910279
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005	view	4351781

Tersoff_LAMMPS__MD_077075034781_005

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)
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005	view	3626399
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004	view	3527379
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000	view	2954170
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000	view	3681393
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000	view	3953715
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000	view	3996636

ThreeBodyBondOrder_KDS__MD_697985444380_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)
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000		view	3285241

ThreeBodyBondOrder_PPM__MD_184422512875_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)
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000		view	4095877

ThreeBodyBondOrder_WR__MD_817691861922_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)
ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000		view	5921665

ThreeBodyCluster_BH__MD_043141570610_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)
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000		view	3333683

ThreeBodyCluster_Gong__MD_065419309200_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)
ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000		view	3835775

ThreeBodyCluster_KP__MD_527786671773_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)
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000		view	4143877

ThreeBodyCluster_SRS__MD_814842199451_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)
ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000		view	3928611

TorchML__MD_173118614730_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)
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000		view	34020021807

No Driver

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)
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000	view	21919841
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000	view	6021642
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000	view	4668276
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000	view	16008483
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000	view	7903161
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	45124434
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000	view	7046660
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000	view	4709577
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000	view	5828388
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000	view	5622103
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000	view	57308675
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000	view	67553803
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000	view	4557256

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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002	other	view

TorchML__MD_173118614730_000

Model	Error Categories	Link to Error page
TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000	other	view

Files

LICENSE
Makefile
dependencies.edn
descriptor.kim
kimprovenance.edn
kimspec.edn
pipeline.stdin.tpl
runner

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VacancyFormationMigration_diamond_Si__TE_662280895854_001.txz	Tar+XZ	Linux and OS X archive
VacancyFormationMigration_diamond_Si__TE_662280895854_001.zip	Zip	Windows archive

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This Test requires a Test Driver. Archives for the Test Driver VacancyFormationMigration__TD_554849987965_001 appear below.

VacancyFormationMigration__TD_554849987965_001.txz	Tar+XZ	Linux and OS X archive
VacancyFormationMigration__TD_554849987965_001.zip	Zip	Windows archive

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