Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_cF136_227_aeg v000

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CrystalStructureAndEnergyVsPressure_A_cF136_227_aeg_Si__TE_617002453285_000

Title A single sentence description.	Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_cF136_227_aeg v000
Description	This Test computes the crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_cF136_227_aeg. 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_cF136_227_aeg v000 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_617002453285_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_617002453285_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_cF136_227_aeg_Si__TE_617002453285_000
Citable Link	https://openkim.org/cite/TE_617002453285_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

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	279306611
EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000	view	450219144
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000	view	280835272

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	610930920

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	178642542
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002	view	148558565
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002	view	171235351
MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002	view	220393740
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002	view	153401562
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002	view	239265180
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001	view	147622618
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002	view	158905567

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	208203193

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	126549956
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	192861476
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	184449254
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	193909039
PolyMLP_Seko_2022p1_SiSn__MO_118151700862_000 This Model has a disclaimer Several models from the PolyMLP repository are available for SiSn, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).	view	171991190

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	167098800
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	150512160

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	202886815
SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003	view	231105300
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005	view	173617751
SW_LeeHwang_2012GGA_Si__MO_040570764911_001	view	222051960
SW_LeeHwang_2012LDA_Si__MO_517338295712_001	view	172868762
SW_StillingerWeber_1985_Si__MO_405512056662_006	view	197575965
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005	view	195895283
SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005	view	184480727

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	296771952
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004	view	266306705
Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004	view	232985071
Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004	view	433120500
Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004	view	344084366
Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000	view	229877520
Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000	view	345664612

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	144244544

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	176418665

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	249079976

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	234017444

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	244081200

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	251496151
Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000	view	170993040
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000	view	394502467
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000	view	267877716
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000	view	280059060
Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000	view	198004680
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000	view	242318900
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000	view	214323180
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000	view	249085020
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000	view	161108664
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000	view	219822085
Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000	view	252736202
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000	view	140855047
Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000	view	445112940

Errors

No Driver

Model	Error Categories	Link to Error page
Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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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