Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002

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

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EquilibriumCrystalStructure_A_tI4_141_a_Si__TE_607606026681_002

Title A single sentence description.	Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002
Description	Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_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, c/a. The initial guess for these parameters is: 4.8146, 0.54949529, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCT/Si1_ICSD_109025/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:51dc1417e5b587bc
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.	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 Si in AFLOW crystal prototype A_tI4_141_a v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_607606026681_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_607606026681_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_tI4_141_a_Si__TE_607606026681_002
Citable Link	https://openkim.org/cite/TE_607606026681_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_tI4_141_a_Si__TE_607606026681_001

Models

EDIP_LAMMPS__MD_783584031339_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)
EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000	view	50309
EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000	view	83412
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000	view	81572

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	47879

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	105351

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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002	view	87976
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002	view	75387
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002	view	53773
MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002	view	54745
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	58876
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002	view	82013
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001	view	56203
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002	view	79584
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002	view	53104

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	83854

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	54562
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	47089

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	54502
SW_LeeHwang_2012GGA_Si__MO_040570764911_001	view	54684
SW_LeeHwang_2012LDA_Si__MO_517338295712_001	view	53651
SW_StillingerWeber_1985_Si__MO_405512056662_006	view	53955
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005	view	80688
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005	view	52375

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	50492
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004	view	72590
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000	view	59633
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000	view	46299
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004	view	76565
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004	view	66185
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004	view	46542
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004	view	75240
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000	view	60884

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	48486

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	48365

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	44659

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	41803

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	9361232

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	54806
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000	view	53347
Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000	view	90111
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000	view	896109
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000	view	79657
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000	view	43443
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000	view	48669
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	93940
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000	view	47271
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000	view	49459
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000	view	48426
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000	view	67436
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000	view	82013
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000	view	43443
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000	view	48669
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000	view	64492
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000	view	69719
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000	view	90553
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000	view	59545

Errors

SW__MD_335816936951_005

Model	Error Categories	Link to Error page
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003	other	view
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005	other	view

Tersoff_LAMMPS__MD_077075034781_005

Model	Error Categories	Link to Error page
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000	other	view

ThreeBodyBondOrder_KDS__MD_697985444380_000

Model	Error Categories	Link to Error page
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000	other	view

ThreeBodyBondOrder_PPM__MD_184422512875_000

Model	Error Categories	Link to Error page
ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000	other	view

ThreeBodyCluster_SRS__MD_814842199451_000

Model	Error Categories	Link to Error page
ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000	other	view

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000	other	view
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000	other	view

Files

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

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EquilibriumCrystalStructure_A_tI4_141_a_Si__TE_607606026681_002.zip	Zip	Windows archive

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EquilibriumCrystalStructure__TD_457028483760_002.zip	Zip	Windows archive

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