Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v000

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

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EquilibriumCrystalStructure_A_hP16_194_e3f_C__TE_362815825734_000

There is a newer version of this item. See EquilibriumCrystalStructure_A_hP16_194_e3f_C__TE_362815825734_002

Title A single sentence description.	Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v000
Description	Computes the equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f 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, z1, z2, z3, z4. The initial guess for these parameters is: 2.5225, 6.564004, 0.046707512, 0.57788125, 0.67123739, 0.29740429, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/C1_ICSD_66468/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:c9d6a8b917d502f0
Species The supported atomic species.	C
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	2023
How to Cite	Click here to download this citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_362815825734_000
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_hP16_194_e3f_C__TE_362815825734_000
Citable Link	https://openkim.org/cite/TE_362815825734_000
KIM Item Type	Test
Driver	EquilibriumCrystalStructure__TD_457028483760_000
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

Models

DUNN__MD_292677547454_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)
DUNN_WenTadmor_2019v1_C__MO_584345505904_000	view	325264
DUNN_WenTadmor_2019v2_C__MO_956135237832_000	view	228297
DUNN_WenTadmor_2019v3_C__MO_714772088128_000	view	308893

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_HepburnAckland_2008_FeC__MO_143977152728_005		view	85915

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	78111
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000	view	81130
EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000	view	134092

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	1669844

MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001		view	121610

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_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002	view	76256
MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_002	view	80304
MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002	view	78116
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002	view	70234
MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002	view	88579
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002	view	90200
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002	view	65007
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002	view	83338
MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001	view	77231
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002	view	82204
MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002	view	68320
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002	view	57571

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_AlbeNordlundAverback_2002_PtC__MO_500121566391_004	view	107297
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005	view	102116
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004	view	105050
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000	view	81572
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000	view	80771
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000	view	75838
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000	view	77539
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004	view	76639

hNN__MD_435082866799_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)
hNN_WenTadmor_2019Grx_C__MO_421038499185_001		view	102106

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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000	view	196095
Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000	view	133400
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000	view	64639
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000	view	68393
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000	view	82087
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001	view	97401
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000	view	98406
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000	view	104473
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001	view	198407
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000	view	163015
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000	view	160345
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001	view	248911
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000	view	160198
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000	view	57424
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000	view	348593

Errors

EDIP_LAMMPS__MD_783584031339_000

Model	Error Categories	Link to Error page
EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000	other	view
EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000	other	view

MEAM_LAMMPS__MD_249792265679_001

Model	Error Categories	Link to Error page
MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_001	other	view
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_001	other	view

MEAM_LAMMPS__MD_249792265679_002

Model	Error Categories	Link to Error page
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002	other	view
MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001	other	view

Tersoff_LAMMPS__MD_077075034781_005

Model	Error Categories	Link to Error page
Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004	other	view
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000	other	view
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000	other	view

ThreeBodyBondOrder_KDS__MD_697985444380_000

Model	Error Categories	Link to Error page
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000	other	view

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000	other	view
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000	other	view
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001	other	view
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000	other	view
Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000	other	view

Files

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

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EquilibriumCrystalStructure_A_hP16_194_e3f_C__TE_362815825734_000.txz	Tar+XZ	Linux and OS X archive
EquilibriumCrystalStructure_A_hP16_194_e3f_C__TE_362815825734_000.zip	Zip	Windows archive

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This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_000 appear below.

EquilibriumCrystalStructure__TD_457028483760_000.txz	Tar+XZ	Linux and OS X archive
EquilibriumCrystalStructure__TD_457028483760_000.zip	Zip	Windows archive

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