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MEAM_2NN_Fe_to_Ga__MO_145522277939_001

Title
A single sentence description.
Model parameterization of 2NN MEAM model
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
Visit, https://cmse.postech.ac.kr/home_2nnmeam
Species
The supported atomic species.
Ag, Al, Au, C, Co, Cr, Cu, Fe, Ga, Ge, H, In, Li, Mg, Mn, Mo, N, Nb, Ni, O, Pb, Pd, Pt, Si, Ta, Ti, V, W, Zr
Contributor calphad
Maintainer calphad
Author Byeong-Joo Lee
Publication Year 2014
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_145522277939_001
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.
MEAM_2NN_Fe_to_Ga__MO_145522277939_001
Citable Link https://openkim.org/cite/MO_145522277939_001
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Parameterized Model using Model Driver MEAM_2NN__MD_111291751625_001
DriverMEAM_2NN__MD_111291751625_001
KIM API Version1.6
Previous Version MEAM_2NN_Fe_to_Ga__MO_145522277939_000

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
F vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
N/A vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
N/A vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
N/A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
N/A vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
N/A vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
N/A vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
N/A vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
Results Files

Visualizers (in-page)


BCC Lattice Constant

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Ag

Species: Al

Species: Au

Species: C

Species: Co

Species: Cr



Tests

LatticeConstantHexagonalEnergy__TD_942334626465_002
Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
LatticeConstantHexagonalEnergy_hcp_Ag__TE_760885515687_002 view 1197597
LatticeConstantHexagonalEnergy_hcp_Al__TE_248740869817_002 view 1661624
LatticeConstantHexagonalEnergy_hcp_C__TE_698171651321_002 view 1839204
LatticeConstantHexagonalEnergy_hcp_Cr__TE_369561784443_002 view 1675560
LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_002 view 1176073
LatticeConstantHexagonalEnergy_hcp_Fe__TE_035924073553_002 view 1600223
LatticeConstantHexagonalEnergy_hcp_H__TE_510142503120_002 view 2035446
LatticeConstantHexagonalEnergy_hcp_In__TE_373827355800_002 view 1099149
LatticeConstantHexagonalEnergy_hcp_Mn__TE_601018593080_002 view 1422125
LatticeConstantHexagonalEnergy_hcp_Pt__TE_646115617497_002 view 1178660
LatticeConstantHexagonalEnergy_hcp_V__TE_163040983284_002 view 1155583


Errors

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_000 view

ElasticConstantsFirstStrainGradient__TD_361847723785_000

LatticeConstant2DHexagonalEnergy__TD_034540307932_000

LatticeConstantCubicEnergy__TD_475411767977_006
Test Error Categories Link to Error page
LatticeConstantCubicEnergy_bcc_Ag__TE_162589006162_006 view
LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_006 view
LatticeConstantCubicEnergy_bcc_Au__TE_725597583582_006 view
LatticeConstantCubicEnergy_bcc_C__TE_035231992677_006 view
LatticeConstantCubicEnergy_bcc_Co__TE_929276340991_006 view
LatticeConstantCubicEnergy_bcc_Cr__TE_498936913986_006 view
LatticeConstantCubicEnergy_bcc_Cu__TE_873531926707_006 view
LatticeConstantCubicEnergy_bcc_Fe__TE_727622321684_006 view
LatticeConstantCubicEnergy_bcc_Ga__TE_342334855555_006 view
LatticeConstantCubicEnergy_bcc_Ge__TE_654884089811_006 view
LatticeConstantCubicEnergy_bcc_H__TE_166241045885_006 view
LatticeConstantCubicEnergy_bcc_In__TE_857176156202_006 view
LatticeConstantCubicEnergy_bcc_Li__TE_577737826534_006 view
LatticeConstantCubicEnergy_bcc_Mg__TE_636886550155_006 view
LatticeConstantCubicEnergy_bcc_Mn__TE_161543821942_006 view
LatticeConstantCubicEnergy_bcc_Mo__TE_279386991452_006 view
LatticeConstantCubicEnergy_bcc_N__TE_613577614022_006 view
LatticeConstantCubicEnergy_bcc_Nb__TE_601500243876_006 view
LatticeConstantCubicEnergy_bcc_Ni__TE_942132986685_006 view
LatticeConstantCubicEnergy_bcc_O__TE_562157456169_006 view
LatticeConstantCubicEnergy_bcc_Pb__TE_636681642725_006 view
LatticeConstantCubicEnergy_bcc_Pd__TE_749274401775_006 view
LatticeConstantCubicEnergy_bcc_Pt__TE_456905666653_006 view
LatticeConstantCubicEnergy_bcc_Si__TE_534114247034_006 view
LatticeConstantCubicEnergy_bcc_Ta__TE_914032759339_006 view
LatticeConstantCubicEnergy_bcc_Ti__TE_679433293274_006 view
LatticeConstantCubicEnergy_bcc_V__TE_048121835380_006 view
LatticeConstantCubicEnergy_bcc_W__TE_155104699590_006 view
LatticeConstantCubicEnergy_bcc_Zr__TE_819253466839_006 view
LatticeConstantCubicEnergy_diamond_Ag__TE_188192567838_006 view
LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_006 view
LatticeConstantCubicEnergy_diamond_Au__TE_871491775328_006 view
LatticeConstantCubicEnergy_diamond_C__TE_072855742236_006 view
LatticeConstantCubicEnergy_diamond_Co__TE_190298746217_006 view
LatticeConstantCubicEnergy_diamond_Cr__TE_222357104822_006 view
LatticeConstantCubicEnergy_diamond_Cu__TE_939141232476_006 view
LatticeConstantCubicEnergy_diamond_Fe__TE_099190649546_006 view
LatticeConstantCubicEnergy_diamond_Ga__TE_307469855545_006 view
LatticeConstantCubicEnergy_diamond_Ge__TE_638920604049_006 view
LatticeConstantCubicEnergy_diamond_H__TE_257661677950_006 view
LatticeConstantCubicEnergy_diamond_In__TE_324485683050_006 view
LatticeConstantCubicEnergy_diamond_Li__TE_713375734600_006 view
LatticeConstantCubicEnergy_diamond_Mg__TE_547110175880_006 view
LatticeConstantCubicEnergy_diamond_Mn__TE_768298472381_006 view
LatticeConstantCubicEnergy_diamond_Mo__TE_055175214741_006 view
LatticeConstantCubicEnergy_diamond_N__TE_248372489650_006 view
LatticeConstantCubicEnergy_diamond_Nb__TE_289366083393_006 view
LatticeConstantCubicEnergy_diamond_Ni__TE_387234303809_006 view
LatticeConstantCubicEnergy_diamond_O__TE_381432345133_006 view
LatticeConstantCubicEnergy_diamond_Pb__TE_508718593349_006 view
LatticeConstantCubicEnergy_diamond_Pd__TE_433456892179_006 view
LatticeConstantCubicEnergy_diamond_Pt__TE_136530762051_006 view
LatticeConstantCubicEnergy_diamond_Si__TE_849680434885_006 view
LatticeConstantCubicEnergy_diamond_Ta__TE_895467848279_006 view
LatticeConstantCubicEnergy_diamond_Ti__TE_302148205183_006 view
LatticeConstantCubicEnergy_diamond_V__TE_484165392257_006 view
LatticeConstantCubicEnergy_diamond_W__TE_167956834767_006 view
LatticeConstantCubicEnergy_diamond_Zr__TE_184605903050_006 view
LatticeConstantCubicEnergy_fcc_Ag__TE_772075082810_006 view
LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_006 view
LatticeConstantCubicEnergy_fcc_Au__TE_622115706816_006 view
LatticeConstantCubicEnergy_fcc_C__TE_200775201868_006 view
LatticeConstantCubicEnergy_fcc_Co__TE_958754365395_006 view
LatticeConstantCubicEnergy_fcc_Cr__TE_247939687975_006 view
LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_006 view
LatticeConstantCubicEnergy_fcc_Fe__TE_342002765394_006 view
LatticeConstantCubicEnergy_fcc_Ga__TE_138022569023_006 view
LatticeConstantCubicEnergy_fcc_Ge__TE_251971133860_006 view
LatticeConstantCubicEnergy_fcc_H__TE_384479542888_006 view
LatticeConstantCubicEnergy_fcc_In__TE_931561976183_006 view
LatticeConstantCubicEnergy_fcc_Li__TE_776729184295_006 view
LatticeConstantCubicEnergy_fcc_Mg__TE_950830542105_006 view
LatticeConstantCubicEnergy_fcc_Mn__TE_872160098419_006 view
LatticeConstantCubicEnergy_fcc_Mo__TE_434577360861_006 view
LatticeConstantCubicEnergy_fcc_N__TE_022839468009_006 view
LatticeConstantCubicEnergy_fcc_Nb__TE_142133121510_006 view
LatticeConstantCubicEnergy_fcc_Ni__TE_155729527943_006 view
LatticeConstantCubicEnergy_fcc_O__TE_186542553312_006 view
LatticeConstantCubicEnergy_fcc_Pb__TE_493918884634_006 view
LatticeConstantCubicEnergy_fcc_Pd__TE_672364050449_006 view
LatticeConstantCubicEnergy_fcc_Pt__TE_202249747456_006 view
LatticeConstantCubicEnergy_fcc_Si__TE_828776015817_006 view
LatticeConstantCubicEnergy_fcc_Ta__TE_152676107938_006 view
LatticeConstantCubicEnergy_fcc_Ti__TE_652085158810_006 view
LatticeConstantCubicEnergy_fcc_V__TE_547378225948_006 view
LatticeConstantCubicEnergy_fcc_W__TE_461994964744_006 view
LatticeConstantCubicEnergy_fcc_Zr__TE_010442444476_006 view
LatticeConstantCubicEnergy_sc_Ag__TE_222254896070_006 view
LatticeConstantCubicEnergy_sc_Al__TE_272202056996_006 view
LatticeConstantCubicEnergy_sc_Au__TE_267331964638_006 view
LatticeConstantCubicEnergy_sc_C__TE_515273288513_006 view
LatticeConstantCubicEnergy_sc_Co__TE_577147852974_006 view
LatticeConstantCubicEnergy_sc_Cr__TE_827167589900_006 view
LatticeConstantCubicEnergy_sc_Cu__TE_904717264736_006 view
LatticeConstantCubicEnergy_sc_Fe__TE_839734634070_006 view
LatticeConstantCubicEnergy_sc_Ga__TE_069447814069_006 view
LatticeConstantCubicEnergy_sc_Ge__TE_209652167507_006 view
LatticeConstantCubicEnergy_sc_H__TE_478794314457_006 view
LatticeConstantCubicEnergy_sc_In__TE_560333640594_006 view
LatticeConstantCubicEnergy_sc_Li__TE_263933162383_006 view
LatticeConstantCubicEnergy_sc_Mg__TE_952926914526_006 view
LatticeConstantCubicEnergy_sc_Mn__TE_180066487285_006 view
LatticeConstantCubicEnergy_sc_Mo__TE_877374933970_006 view
LatticeConstantCubicEnergy_sc_N__TE_268219140650_006 view
LatticeConstantCubicEnergy_sc_Nb__TE_112217494889_006 view
LatticeConstantCubicEnergy_sc_Ni__TE_557502038638_006 view
LatticeConstantCubicEnergy_sc_O__TE_577349523939_006 view
LatticeConstantCubicEnergy_sc_Pb__TE_166390093515_006 view
LatticeConstantCubicEnergy_sc_Pd__TE_259881166173_006 view
LatticeConstantCubicEnergy_sc_Pt__TE_671050090410_006 view
LatticeConstantCubicEnergy_sc_Si__TE_445489171948_006 view
LatticeConstantCubicEnergy_sc_Ta__TE_435307298814_006 view
LatticeConstantCubicEnergy_sc_Ti__TE_129979632673_006 view
LatticeConstantCubicEnergy_sc_V__TE_391269283003_006 view
LatticeConstantCubicEnergy_sc_W__TE_482767540184_006 view
LatticeConstantCubicEnergy_sc_Zr__TE_107850120912_006 view

LatticeConstantHexagonalEnergy__TD_942334626465_002
Test Error Categories Link to Error page
LatticeConstantHexagonalEnergy_hcp_Au__TE_582408679046_002 view
LatticeConstantHexagonalEnergy_hcp_Co__TE_935255463196_002 view
LatticeConstantHexagonalEnergy_hcp_Ga__TE_261082961909_002 view
LatticeConstantHexagonalEnergy_hcp_Ge__TE_505233098809_002 view
LatticeConstantHexagonalEnergy_hcp_Li__TE_343831449774_002 view
LatticeConstantHexagonalEnergy_hcp_Mg__TE_618763790795_002 view
LatticeConstantHexagonalEnergy_hcp_Mo__TE_965423669120_002 view
LatticeConstantHexagonalEnergy_hcp_N__TE_155716044292_002 view
LatticeConstantHexagonalEnergy_hcp_Nb__TE_038267879331_002 view
LatticeConstantHexagonalEnergy_hcp_Ni__TE_708857439901_002 view
LatticeConstantHexagonalEnergy_hcp_O__TE_555743854951_002 view
LatticeConstantHexagonalEnergy_hcp_Pb__TE_915577249410_002 view
LatticeConstantHexagonalEnergy_hcp_Pd__TE_814033190670_002 view
LatticeConstantHexagonalEnergy_hcp_Si__TE_211109850037_002 view
LatticeConstantHexagonalEnergy_hcp_Ta__TE_272523306576_002 view
LatticeConstantHexagonalEnergy_hcp_Ti__TE_433102354515_002 view
LatticeConstantHexagonalEnergy_hcp_W__TE_960710713318_002 view
LatticeConstantHexagonalEnergy_hcp_Zr__TE_888140777754_002 view

StackingFaultFccCrystal__TD_228501831190_000

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003
Test Error Categories Link to Error page
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Cr__TE_431593503111_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Fe__TE_493894422725_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Li__TE_567666532279_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Mo__TE_336897536534_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Nb__TE_965787469599_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Ta__TE_865925447546_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_V__TE_829236286581_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_W__TE_378149060769_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ag__TE_069649486058_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Al__TE_761372278666_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Au__TE_440844375214_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ni__TE_692192937218_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pb__TE_041069419266_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pd__TE_297899487595_003 view
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pt__TE_658176966451_003 view

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
Test Error Categories Link to Error page
VacancyFormationEnergyRelaxationVolume_bcc_Cr__TE_525187364582_000 view
VacancyFormationEnergyRelaxationVolume_bcc_Fe__TE_453995604594_000 view
VacancyFormationEnergyRelaxationVolume_bcc_Li__TE_595259340274_000 view
VacancyFormationEnergyRelaxationVolume_bcc_Mn__TE_855656445661_000 view
VacancyFormationEnergyRelaxationVolume_bcc_Mo__TE_550457961151_000 view
VacancyFormationEnergyRelaxationVolume_bcc_Nb__TE_865391109892_000 view
VacancyFormationEnergyRelaxationVolume_bcc_V__TE_081823945889_000 view
VacancyFormationEnergyRelaxationVolume_bcc_W__TE_197190379294_000 view
VacancyFormationEnergyRelaxationVolume_diamond_Ge__TE_644361879215_000 view
VacancyFormationEnergyRelaxationVolume_diamond_Si__TE_257097293769_000 view
VacancyFormationEnergyRelaxationVolume_fcc_Ag__TE_637108138696_000 view
VacancyFormationEnergyRelaxationVolume_fcc_Al__TE_472472909360_000 view
VacancyFormationEnergyRelaxationVolume_fcc_Au__TE_498189415365_000 view
VacancyFormationEnergyRelaxationVolume_fcc_Cu__TE_864259611541_000 view
VacancyFormationEnergyRelaxationVolume_fcc_Ni__TE_904565390529_000 view
VacancyFormationEnergyRelaxationVolume_fcc_Pb__TE_350454522014_000 view
VacancyFormationEnergyRelaxationVolume_fcc_Pd__TE_634438191272_000 view
VacancyFormationEnergyRelaxationVolume_fcc_Pt__TE_437812956174_000 view
VacancyFormationEnergyRelaxationVolume_hcp_Co__TE_746865778644_000 view
VacancyFormationEnergyRelaxationVolume_hcp_Mg__TE_169055830505_000 view
VacancyFormationEnergyRelaxationVolume_hcp_Ti__TE_604598551707_000 view
VacancyFormationEnergyRelaxationVolume_hcp_Zr__TE_109617109098_000 view
VacancyFormationEnergyRelaxationVolume_sc_O__TE_032363109044_000 view

VacancyFormationMigration__TD_554849987965_000
Test Error Categories Link to Error page
VacancyFormationMigration_bcc_Cr__TE_308041565541_000 view
VacancyFormationMigration_bcc_Fe__TE_424131500075_000 view
VacancyFormationMigration_bcc_Li__TE_935257445423_000 view
VacancyFormationMigration_bcc_Mn__TE_003719897900_000 view
VacancyFormationMigration_bcc_Mo__TE_307021336684_000 view
VacancyFormationMigration_bcc_Nb__TE_143720853244_000 view
VacancyFormationMigration_bcc_V__TE_542565387610_000 view
VacancyFormationMigration_bcc_W__TE_485565507879_000 view
VacancyFormationMigration_diamond_Ge__TE_771748688857_000 view
VacancyFormationMigration_diamond_Si__TE_662280895854_000 view
VacancyFormationMigration_fcc_Ag__TE_930419041081_000 view
VacancyFormationMigration_fcc_Al__TE_209799619356_000 view
VacancyFormationMigration_fcc_Au__TE_591056455495_000 view
VacancyFormationMigration_fcc_Cu__TE_038488899376_000 view
VacancyFormationMigration_fcc_Ni__TE_762881942024_000 view
VacancyFormationMigration_fcc_Pb__TE_603722864659_000 view
VacancyFormationMigration_fcc_Pd__TE_823106475257_000 view
VacancyFormationMigration_fcc_Pt__TE_143190656999_000 view
VacancyFormationMigration_hcp_Co__TE_612779063208_000 view
VacancyFormationMigration_hcp_Mg__TE_510743441348_000 view
VacancyFormationMigration_hcp_Ti__TE_626277981382_000 view
VacancyFormationMigration_hcp_Zr__TE_178839066650_000 view
VacancyFormationMigration_sc_O__TE_006415178296_000 view

binary_alloy_elastic_constant__TD_601231739727_000




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