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EquilibriumCrystalStructure_A_hR8_148_cf_Si__TE_509927321216_002

Title
A single sentence description.
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v002
Description Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf 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, x1, x2, y2, z2. The initial guess for these parameters is:
9.4412577, 0.59921929, 0.28578699, 0.47802387, 0.97998916, 0.28193827, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/Si1_ICSD_109036/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:cd263fdc865b85e2
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_hR8_148_cf v002 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_509927321216_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_509927321216_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_hR8_148_cf_Si__TE_509927321216_002
Citable Link https://openkim.org/cite/TE_509927321216_002
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_002
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
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_Si__TE_509927321216_001


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)
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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)
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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)
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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 view 70360
SW__MD_335816936951_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)
SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 view 43686
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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_ErhartAlbe_2005_SiC__MO_903987585848_005 view 57056
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Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 view 57203
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 view 70749
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 view 47575
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 view 48973
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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 109032
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 69939
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 290015518
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_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 view 172051
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Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 view 75464
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 view 57722
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 view 105419
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Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 view 295218
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MEAM_LAMMPS__MD_249792265679_002

MFF__MD_514777050453_001
Model Error Categories Link to Error page
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 other view

SNAP__MD_536750310735_000
Model Error Categories Link to Error page
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 other view

SW__MD_335816936951_005

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

ThreeBodyCluster_BH__MD_043141570610_000
Model Error Categories Link to Error page
ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 other view

ThreeBodyCluster_Gong__MD_065419309200_000
Model Error Categories Link to Error page
ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 other view

ThreeBodyCluster_KP__MD_527786671773_000
Model Error Categories Link to Error page
ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 other view
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 other view
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 other view
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 other view
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 other view
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 other view
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 other view
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 other view
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 other view
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 other view
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 other view
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 other view




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