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model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001

Title
A single sentence description.
AIREBO reactive potential for carbon and hydrocarbon systems
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.
The 2000 parameterization of the AIREBO reactive bond-order potential for systems containing C and/or H. (SJ Stuart et al, JCP 122 6472 '00)
Species
The supported atomic species.
Ar, C, H, He, Xe
Contributor SteveStuart
Maintainer SteveStuart
Author Steven J. Stuart
Publication Year 2014
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Stuart SJ, Tutein AB, Harrison JA (2000) A reactive potential for hydrocarbons with intermolecular interactions. The Journal of Chemical Physics 112(14):6472–6486. doi:10.1063/1.481208

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_154399806462_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.
model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001
Citable Link https://openkim.org/cite/MO_154399806462_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).
Stand-alone Model
KIM API Version1.6
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.
99.33% Fortran
0.67% Shell
Previous Version model_ArCHHeXe_BOP_AIREBO__MO_154399806462_000

Verification Check Dashboard

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Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
P 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
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
P vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); 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: Ar

Species: C

Species: H

Species: He

Species: Xe



Tests

  • No Tests associated with this Model
  • Tests are paired to Models through Test Results



Errors

No Driver
Verification Check Error Categories Link to Error page
ForcesNumerDeriv__VC_710586816390_001 view
PeriodicitySupport__VC_895061507745_000 view

LammpsExample__TD_567444853524_004
Test Error Categories Link to Error page
LammpsExample__TE_565333229701_004 view

LatticeConstant2DHexagonalEnergy__TD_034540307932_000

LatticeConstantCubicEnergy__TD_475411767977_006
Test Error Categories Link to Error page
LatticeConstantCubicEnergy_bcc_Ar__TE_444658947495_006 view
LatticeConstantCubicEnergy_bcc_C__TE_035231992677_006 view
LatticeConstantCubicEnergy_bcc_H__TE_166241045885_006 view
LatticeConstantCubicEnergy_bcc_He__TE_589471996140_006 view
LatticeConstantCubicEnergy_bcc_Xe__TE_938495550525_006 view
LatticeConstantCubicEnergy_diamond_Ar__TE_048754937354_006 view
LatticeConstantCubicEnergy_diamond_C__TE_072855742236_006 view
LatticeConstantCubicEnergy_diamond_H__TE_257661677950_006 view
LatticeConstantCubicEnergy_diamond_He__TE_791331300628_006 view
LatticeConstantCubicEnergy_diamond_Xe__TE_456932292127_006 view
LatticeConstantCubicEnergy_fcc_Ar__TE_206669103745_006 view
LatticeConstantCubicEnergy_fcc_C__TE_200775201868_006 view
LatticeConstantCubicEnergy_fcc_H__TE_384479542888_006 view
LatticeConstantCubicEnergy_fcc_He__TE_512360665128_006 view
LatticeConstantCubicEnergy_fcc_Xe__TE_703740091829_006 view
LatticeConstantCubicEnergy_sc_Ar__TE_759236555785_006 view
LatticeConstantCubicEnergy_sc_C__TE_515273288513_006 view
LatticeConstantCubicEnergy_sc_H__TE_478794314457_006 view
LatticeConstantCubicEnergy_sc_He__TE_950626389936_006 view
LatticeConstantCubicEnergy_sc_Xe__TE_497727436229_006 view

StackingFaultFccCrystal__TD_228501831190_000

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000
Test Error Categories Link to Error page
VacancyFormationMigration_hcp_He__TE_359521988045_000 view

No Driver



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