Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v000

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CrystalStructureAndEnergyVsPressure_A_oC92_63_ce2f2g3h_Si__TE_726781576489_000

Title A single sentence description.	Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v000
Description	This Test computes the crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h. A scan over negative and positive hydrostatic pressures is performed, with a symmetry-constrained minimization of the cell and internal degrees of freedom at each step. Binding potential energy, volume, mass density, and the cell and internal crystal structure parameters are reported at each pressure step. The negative pressure scan is stopped when the volume reaches 4 times the zero-pressure volume, and the positive pressure scan is stopped when the volume reaches 0.25 the zero-pressure volume.
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
Published on KIM	2025
How to Cite	This Test is archived in OpenKIM [1-4]. [1] Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v000 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_726781576489_000 [2] Nikiforov I. Crystal structure and binding potential versus applied hydrostatic pressure v000. OpenKIM; 2025. doi:10.25950/687267bf [3] 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 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_726781576489_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.	CrystalStructureAndEnergyVsPressure_A_oC92_63_ce2f2g3h_Si__TE_726781576489_000
Citable Link	https://openkim.org/cite/TE_726781576489_000
KIM Item Type	Test
Driver	CrystalStructureAndEnergyVsPressure__TD_685283176869_000
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2025-08-09:property/energy-and-crystal-structure-vs-hydrostatic-pressure-relation
KIM API Version	2.4
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

Models

DUNN__MD_292677547454_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)
DUNN_Gupta_2026N3_Si__MO_798099350634_000		view	109750484

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	112935706
EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000		view	191231224

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	83702247

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	568075742

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	70794540
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002	view	86237033
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002	view	77396635
MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002	view	67149218
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	71796143
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002	view	91836960
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001	view	94356060
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002	view	93350631
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002	view	60324776

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	105070020

PolyMLP__MD_367995833009_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)
PolyMLP_Seko_2022p1_AlSi__MO_772463641678_000 This Model has a disclaimer Several models from the PolyMLP repository are available for AlSi, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	44421089
PolyMLP_Seko_2022p1_BeSi__MO_788283766723_000 This Model has a disclaimer Several models from the PolyMLP repository are available for BeSi, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	87842737
PolyMLP_Seko_2022p1_SiAg__MO_558818721890_000 This Model has a disclaimer Several models from the PolyMLP repository are available for SiAg, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	91414757
PolyMLP_Seko_2022p1_SiIn__MO_197188842574_000 This Model has a disclaimer Several models from the PolyMLP repository are available for SiIn, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	45286858

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	69736620
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	58800840

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	81226702
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003	view	77291642
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005	view	83645619
SW_LeeHwang_2012LDA_Si__MO_517338295712_001	view	69797625
SW_StillingerWeber_1985_Si__MO_405512056662_006	view	120426540
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005	view	80999399
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005	view	90348180

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	118998095
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004	view	126490411
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000	view	68424631
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004	view	165252960
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004	view	119222786
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004	view	131550900
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000	view	118026422

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	56539307

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	124048500

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	103211880

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	255268200

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	116060340

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	182744875
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000	view	115240680
Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000	view	203496238
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000	view	397382430
Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000	view	111020733
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000	view	82466449
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000	view	94980720
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000	view	96192000
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	64805705
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000	view	89767553
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000	view	66878520
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000	view	98380500
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000	view	116123297
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000	view	135305580

Errors

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000	other	view
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	other	view
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000	other	view
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000	other	view
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000	other	view
Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000	other	view
Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000	other	view

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