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Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000

Interatomic potential for Carbon (C), Fluorine (F), Hydrogen (H).
Use this Potential

Title
A single sentence description.
LAMMPS ReaxFF potential for fluorographene (C-F-H) developed by Singh et al. (2013) v000
Description LAMMPS ReaxFF potential for Fluorographene (C-F-H) systems ('pair_style reax/c' with potential file ffield.reax.FC). The ReaxFF force field parameters were fit to a large quantum mechanics (QM) training set containing monolayer fluorographene at various temperatures.
Species
The supported atomic species.
C, F, H
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 29-Feb-2019
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Developer Sriram Goverapet Srinivasan
Mehdi Neek-Amal
Sebastian Costamagna
F.M. Peeters
Adri C. T. van Duin
Sandeep Kumar Singh
Published on KIM 2019
How to Cite

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Singh SK, Srinivasan SG, Neek-Amal M, Costamagna S, Duin ACT van, Peeters FM. Thermal properties of fluorinated graphene. Physical Review B. 2013Mar;87(10):104114. doi:10.1103/PhysRevB.87.104114 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] Srinivasan SG, Neek-Amal M, Costamagna S, Peeters FM, Duin ACT van, Singh SK. LAMMPS ReaxFF potential for fluorographene (C-F-H) developed by Singh et al. (2013) v000. OpenKIM; 2019. doi:10.25950/8b8b78ec

[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

Click here to download the above citation in BibTeX format.
Citations

This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.

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The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied.

The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP).

Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis.

OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.

This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

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Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_306840588959_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.
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
DOI 10.25950/8b8b78ec
https://doi.org/10.25950/8b8b78ec
https://commons.datacite.org/doi.org/10.25950/8b8b78ec
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type reax
Simulator Potential reax/c
Run Compatibility portable-models

(Click here to learn more about Verification Checks)

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-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
F vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
F 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
F vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
F 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-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


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.

Species: H
Species: F
Species: C


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.

Species: F
Species: C


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.

Species: F
Species: C
Species: H


Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) 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)

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.

Species: C
Species: H
Species: F


FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) 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)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) 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)

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.

Species: H
Species: F
Species: C


Cubic Crystal Basic Properties Table

Species: C

Species: F

Species: H





Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Test 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)
Cohesive energy versus lattice constant curve for fcc C v004 view 58749
Cohesive energy versus lattice constant curve for fcc F v004 view 39506
Cohesive energy versus lattice constant curve for sc C v004 view 6479
Cohesive energy versus lattice constant curve for sc F v004 view 3789


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Test 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)
Equilibrium crystal structure and energy for CF in AFLOW crystal prototype A11B7_mC72_12_5i3j_i3j v002 view 44764577
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype A19B34_mP106_4_19a_34a v002 view 89066007
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v002 view 295586
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002 view 8807368
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002 view 109793
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002 view 68659
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002 view 87737
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002 view 110578
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v002 view 80762
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002 view 185965
Equilibrium crystal structure and energy for F in AFLOW crystal prototype A_cP8_223_ac v002 view 123167
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v002 view 139262
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002 view 64527
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002 view 172272
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002 view 108001
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v002 view 52011
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002 view 76639
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v002 view 99768
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002 view 91289
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002 view 235144
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002 view 123039
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002 view 105940
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002 view 293599
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002 view 259126638
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002 view 100497
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002 view 13636306
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002 view 92598
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002 view 5070118
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002 view 4387266
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002 view 76558
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002 view 85253
Equilibrium crystal structure and energy for CF in AFLOW crystal prototype AB2_aP18_2_3i_6i v002 view 131849
Equilibrium crystal structure and energy for CF in AFLOW crystal prototype AB4_mC20_15_e_2f v002 view 150685
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype AB_cI16_199_a_a v002 view 22690353


Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
Test 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)
Cohesive energy and equilibrium lattice constant of graphene v002 view 3263


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Test 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)
Equilibrium zero-temperature lattice constant for bcc C v007 view 11484
Equilibrium zero-temperature lattice constant for bcc F v007 view 10908
Equilibrium zero-temperature lattice constant for bcc H v007 view 10332
Equilibrium zero-temperature lattice constant for diamond C v007 view 42769
Equilibrium zero-temperature lattice constant for diamond F v007 view 29526
Equilibrium zero-temperature lattice constant for diamond H v007 view 34452
Equilibrium zero-temperature lattice constant for fcc C v007 view 32053
Equilibrium zero-temperature lattice constant for fcc F v007 view 31989
Equilibrium zero-temperature lattice constant for fcc H v007 view 12988
Equilibrium zero-temperature lattice constant for sc C v007 view 9277
Equilibrium zero-temperature lattice constant for sc F v007 view 8765
Equilibrium zero-temperature lattice constant for sc H v007 view 9533


CohesiveEnergyVsLatticeConstant__TD_554653289799_003

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v000 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v000 other view

EquilibriumCrystalStructure__TD_457028483760_002

LatticeConstantHexagonalEnergy__TD_942334626465_005

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for sc F other view

VacancyFormationMigration__TD_554849987965_001
Test Error Categories Link to Error page
Vacancy formation and migration energy for sc F other view

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