Title
A single sentence description.
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Lennard-Jones potential (smoothed) for Ar with parameters from Bernardes (1958) v001 |
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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.
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Smoothed Lennard-Jones (LJ) parameterization for Ar. The LJ parameters epsilon and sigma are due to Bernardes (1958). See the parameter file (.params) for more details. |
Species
The supported atomic species.
| Ar |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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None |
Contributor |
Nikhil Chandra Admal |
Maintainer |
Nikhil Chandra Admal |
Developer | Newton Bernades |
Published on KIM | 2018 |
How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Bernardes N. Theory of Solid Ne, Ar, Kr, and Xe at 0^\circK. Physical Review. 1958Dec;112(5):1534–9. doi:10.1103/PhysRev.112.1534 — (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] Bernades N. Lennard-Jones potential (smoothed) for Ar with parameters from Bernardes (1958) v001. OpenKIM; 2018. doi:10.25950/f39747a9 [3] Admal NC, Lennard-Jones J. Driver for the Lennard-Jones pair potential smoothed using a quadratic function v001. OpenKIM; 2018. doi:10.25950/597a8a47 [4] 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 [5] 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. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. 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. 73 Citations (55 used)
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
USED (high confidence) N. Admal and E. Tadmor, “The non-uniqueness of the atomistic stress tensor and its relationship to the generalized Beltrami representation,” Journal of The Mechanics and Physics of Solids. 2016. link Times cited: 16 USED (high confidence) H. Tani, K. Sakamoto, and N. Tagawa, “Conformation of Ultrathin PFPE Lubricants With Different Structure on Magnetic Disks—Direct Observation and MD Simulation,” IEEE Transactions on Magnetics. 2009. link Times cited: 18 Abstract: Three types of PFPE lubricants (Z-tetraol, TA-30, and D-4OH)… read more USED (high confidence) K. Ibuki and M. Ueno, “Fokker–Planck–Kramers equation treatment of dynamics of diffusion-controlled reactions using continuous velocity distribution in three dimensions,” Journal of Chemical Physics. 2003. link Times cited: 10 Abstract: A theory has been developed for the short-time dynamics of d… read more USED (high confidence) K. Ball and R. Berry, “Dynamics on statistical samples of potential energy surfaces,” Journal of Chemical Physics. 1999. link Times cited: 32 Abstract: Prior work [K. D. Ball and R. S. Berry, J. Chem. Phys. 109, … read more USED (high confidence) K. Ball and R. Berry, “Realistic master equation modeling of relaxation on complete potential energy surfaces: Partition function models and equilibrium results,” Journal of Chemical Physics. 1998. link Times cited: 30 Abstract: To elucidate the role that potential surface topography play… read more USED (low confidence) L. Liu et al., “Molecular dynamics study on the enhancement of heterogeneous nucleate boiling of mixed liquid on superhydrophilic surfaces,” Applied Thermal Engineering. 2023. link Times cited: 1 USED (low confidence) L. Liu, C. Sun, Y. Li, H. Han, J. Zhu, and Z. Su, “A molecular dynamics study on the mechanism of heterogeneous bubble nucleation of mixed liquid,” International Communications in Heat and Mass Transfer. 2022. link Times cited: 2 USED (low confidence) K. Kasahara and H. Sato, “A theory of diffusion controlled reactions in polyatomic molecule system.,” The Journal of chemical physics. 2016. link Times cited: 5 Abstract: The conventional Smoluchowski equation has been extensively … read more USED (low confidence) N. Inui, K. Mochiji, and K. Moritani, “A Nondestructive Method for Probing Mechanical Properties of a Thin Film Using Impacts with Nanoclusters,” International Journal of Applied Mechanics. 2016. link Times cited: 7 Abstract: The impact of an argon (Ar)-cluster ion on a thin film is ev… read more USED (low confidence) H. C. Hoffmann et al., “High-pressure in situ 129Xe NMR spectroscopy and computer simulations of breathing transitions in the metal-organic framework Ni2(2,6-ndc)2(dabco) (DUT-8(Ni)).,” Journal of the American Chemical Society. 2011. link Times cited: 99 Abstract: Recently, we have described the metal-organic framework Ni(2… read more USED (low confidence) R. Akiyama, Y. Karino, H. Obama, and A. Yoshifuku, “Adsorption of xenon on a protein arising from the translational motion of solvent molecules.,” Physical chemistry chemical physics : PCCP. 2010. link Times cited: 14 Abstract: A simple method was used to predict binding sites and to cal… read more USED (low confidence) V. Dolocan, A. Dolocan, and V. Dolocan, “A HAMILTONIAN FOR THE BOSON–BOSON INTERACTION BASED ON ELASTIC COUPLING THROUGH FLUX LINES,” Modern Physics Letters B. 2009. link Times cited: 1 Abstract: We present a Hamiltonian for the boson–boson interaction, ba… read more USED (low confidence) Y. Takagishi, T. Kubo, and T. Nakada, “Impurity effects on nucleation of supercooled Lennard-Jones melt: A molecular dynamics study,” Journal of Crystal Growth. 2009. link Times cited: 0 USED (low confidence) Y. Takagishi, T. Kubo, H. Hondoh, and T. Nakada, “Systematic study of solidification of Lennard-Jones melts including an impurity molecule,” Journal of Crystal Growth. 2008. link Times cited: 2 USED (low confidence) C. Cazorla and J. Boronat, “Atomic kinetic energy, momentum distribution, and structure of solid neon at zero temperature,” Physical Review B. 2008. link Times cited: 9 Abstract: We report on the calculation of the ground-state atomic kine… read more USED (low confidence) K. Ibuki and M. Ueno, “Application of Fokker-Planck-Kramers equation treatment for short-time dynamics of diffusion-controlled reaction in supercritical Lennard-Jones fluids over a wide density range.,” The Journal of chemical physics. 2006. link Times cited: 4 Abstract: The validity of a Fokker-Planck-Kramers equation (FPKE) trea… read more USED (low confidence) J. Bigeleisen, “Theoretical Basis of Isotope Effects from an Autobiographical Perspective.” 2005. link Times cited: 11 USED (low confidence) M. Przychowski, H. Wiechert, G. Marx, and G. Schönhense, “Real-space observation of xenon adsorption and desorption kinetics on graphite (0001) by photoemission electron microscopy,” Surface Science. 2003. link Times cited: 8 USED (low confidence) K. Ibuki, F. Nishiguchi, and M. Ueno, “Improved Velocity Distribution Applied to Fokker–Planck–Kramers Equation Treatment for Dynamics of Diffusion-Controlled Reactions in Two Dimensions,” Bulletin of the Chemical Society of Japan. 2003. link Times cited: 9 Abstract: The validity of theoretical treatments of short-time dynamic… read more USED (low confidence) K. Ishii, Y. Kodama, and T. Maekawa, “Microscopic dynamic analysis of heat and mass transfer,” Nonlinear Analysis-theory Methods & Applications. 1997. link Times cited: 0 USED (low confidence) C. J. Tsai and K. Jordan, “Use of the histogram and jump‐walking methods for overcoming slow barrier crossing behavior in Monte Carlo simulations: Applications to the phase transitions in the (Ar)13 and (H2O)8 clusters,” Journal of Chemical Physics. 1993. link Times cited: 116 Abstract: The histogram and jump‐walking algorithms are combined to de… read more USED (low confidence) S. Doyen-Lang, A. Charlier, L. Lang, M. Charlier, and E. Mcrae, “Theoretical study of charge transfer in graphite intercalation compounds,” Synthetic Metals. 1993. link Times cited: 6 USED (low confidence) P. Mohazzabi and F. Behroozi, “Vibrational Energy as a Function of Interatomic Distance in Rare‐Gas Solids. A Universal Relationship,” Physica Status Solidi B-basic Solid State Physics. 1988. link Times cited: 2 Abstract: A universal relationship between the reduced vibrational ene… read more USED (low confidence) S. Valkealahti and R. Nieminen, “Molecular dynamics investigation of the premelting effects of Lennard-Jones (111) surfaces,” Physica Scripta. 1987. link Times cited: 24 Abstract: Molecular dynamics simulations have been performed to study … read more USED (low confidence) B. Guillot, “Theoretical investigation of the dip in the far infrared absorption spectrum of dense rare gas mixtures,” Journal of Chemical Physics. 1987. link Times cited: 24 Abstract: The far infrared absorption spectrum of dense rare gas mixtu… read more USED (low confidence) H. Hiyagon and M. Ozima, “Partition of noble gases between olivine and basalt melt,” Geochimica et Cosmochimica Acta. 1986. link Times cited: 120 USED (low confidence) G. A. Natanson and R. Berry, “Splitting the degeneracy of harmonically-bound identical spinless bosons: Pairwise delta-function potentials,” Annals of Physics. 1984. link Times cited: 4 USED (low confidence) D. Toms and W. H. Tanttila, “Nonlinear Excitations in a Lennard-Jones Solid,” Physica Status Solidi B-basic Solid State Physics. 1980. link Times cited: 0 USED (low confidence) R. Etters and J. Kaelberer, “On the character of the melting transition in small atomic aggregates,” Journal of Chemical Physics. 1977. link Times cited: 106 Abstract: The melting transition in small clusters of N atoms is inves… read more USED (low confidence) Y. Hirai and S. Hyodo, “Mean residence time of potassium ions on tungsten as measured with reference to ionization efficiency,” Surface Science. 1977. link Times cited: 8 USED (low confidence) Ş. Kiliç and M. Ristig, “A generalized cell model for liquid helium and nuclear matter,” Il Nuovo Cimento B (1971-1996). 1977. link Times cited: 1 USED (low confidence) J. Kaelberer and R. Etters, “Phase transitions in small clusters of atoms,” Journal of Chemical Physics. 1977. link Times cited: 134 Abstract: The Monte Carlo method is used to calculate the average ther… read more USED (low confidence) P. Jewsbury, “On the interpretation of rainbow scattering in gas atom/surface collisions,” Surface Science. 1975. link Times cited: 14 USED (low confidence) R. H. Prince, “Model for Production of Hydrogen Clusters,” Nature. 1973. link Times cited: 2 USED (low confidence) D. Chaturvedi and J. Baijal, “Non-Gauss Effects in Thermal-Neutron Scattering in Liquid Argon,” Journal of the Physical Society of Japan. 1971. link Times cited: 0 USED (low confidence) K. Mahesh, “Debye Model Calculations of the Mössbauer Effect of 9.3 keV Transition of Kr 83 Solid,” Journal of the Physical Society of Japan. 1970. link Times cited: 11 Abstract: The influence of temperature and pressure on the recoilless … read more USED (low confidence) H. Glyde, “Anharmonicity and potentials for the solidified inert gases,” Journal of Physics C: Solid State Physics. 1970. link Times cited: 10 Abstract: The parameters for a representative two-body Morse potential… read more USED (low confidence) N. S. Gillis, N. Werthamer, and T. Koehler, “Properties of Crystalline Argon and Neon in the Self-Consistent Phonon Approximation,” Physical Review. 1968. link Times cited: 136 USED (low confidence) P. Roberts, “Potential energy integrals for non-overlapping atomic wave functions.” 1966. link Times cited: 1 Abstract: An analysis is presented of the potential energy integrals a… read more USED (low confidence) B. Kamb, “Overlap Interaction of Water Molecules,” Journal of Chemical Physics. 1965. link Times cited: 24 Abstract: The dense‐phase ice VII has special features that enable its… read more USED (low confidence) A. Grosse, “The compressibility of solid noble gases and the alkali metals at 0°K,” Journal of Inorganic and Nuclear Chemistry. 1964. link Times cited: 5 USED (low confidence) G. Boato, “The solidified inert gases,” Cryogenics. 1964. link Times cited: 27 USED (low confidence) F. O. Goodman, “On the theory of accommodation coefficients—III: Classical perturbation theory for the thermal accommodation of light gases,” Journal of Physics and Chemistry of Solids. 1963. link Times cited: 79 USED (low confidence) J. W. Stewart, “Compression and Phase Transitions of Solid HCl, HBr, SiH4, and SF6,” Journal of Chemical Physics. 1962. link Times cited: 18 Abstract: Isothermal PV curves for solid HCl, HBr, SiH4, and SF6 have … read more USED (low confidence) G. Boato and G. Casanova, “A self-consistent set of molecular parameters for neon, argon, krypton and xenon,” Physica D: Nonlinear Phenomena. 1961. link Times cited: 41 USED (low confidence) I. Zucker, “The Reduced Equation of State of the Inert Gas Solids at the Absolute Zero.” 1961. link Times cited: 7 Abstract: It is shown that a law of corresponding states exists amongs… read more USED (low confidence) R. I. Beecroft and C. A. Sewnson, “An experimental equation of state for sodium,” Journal of Physics and Chemistry of Solids. 1961. link Times cited: 86 USED (low confidence) J. Bigeleisen and E. Roth, “VAPOR PRESSURES OF THE NEON ISOTOPES,” Journal of Chemical Physics. 1960. link Times cited: 60 Abstract: The ratio of the vapor pressures of Ne20 and Ne22 have been … read more USED (low confidence) N. Bernardes and H. Primakoff, “Molecule Formation in the Inert Gases,” Journal of Chemical Physics. 1959. link Times cited: 39 Abstract: The Schrodinger energy eigenvalue equation for the relative … read more USED (low confidence) H. Ebert, K. Schäfer, and G. Beggerow, “Reine Stoffe in kondensierten Phasen.” 2013. link Times cited: 0 USED (low confidence) P. Misra, “Static and Transport Properties of Solids.” 2011. link Times cited: 0 USED (low confidence) K. Ibuki and M. Ueno, “Theories and Simulations of Short-Time Dynamics of Diffusion-Controlled Reactions,” The Review of High Pressure Science and Technology. 2004. link Times cited: 1 Abstract: Theories for di ff usion-controlled reaction (DCR) dynamics b… read more USED (low confidence) S. Doyen-Lang, L. Lang, A. Charlier, M. Charlier, and E. Mcrae, “Calcul des energies et transferts de charge des mercurographitures KHgC4 et RbHgC4 par une methode quantique,” Carbon. 1994. link Times cited: 0 USED (low confidence) P. Brüesch, “Interatomic Forces and Phonon Dispersion Curves.” 1982. link Times cited: 0 NOT USED (low confidence) S. Saeki, “Empirical Determination of the Internal Energy of Polyethylene Based on the Pressure-Volume-Temperature-Entropy Equation of State. II. The Revised Internal Energy Based on the Zero Kelvin Isotherm,” Journal of Macromolecular Science, Part B. 2022. link Times cited: 1 Abstract: In our previous reports, two types of the internal energy fo… read more NOT USED (low confidence) G. B. Bachelet, “Density functional theory and first-principles pseudopotentials: two important tools in solid-state theory.” 1989. link Times cited: 3 NOT USED (high confidence) K. Esfarjani and Y. Liang, “Thermodynamics of anharmonic lattices from first principles,” Nanoscale Energy Transport. 2019. link Times cited: 7 Abstract: Self-consistent phonon (SCP) theory and its application in c… read more NOT USED (high confidence) K. Kasahara and H. Sato, “Time‐dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution,” Journal of Computational Chemistry. 2018. link Times cited: 1 Abstract: Time‐dependent pair distribution function characterizes the … read more NOT USED (high confidence) V. Bocchetti, H. Diep, H. Enriquez, H. Oughaddou, and A. Kara, “Thermal stability of standalone silicene sheet,” Journal of Physics: Conference Series. 2013. link Times cited: 14 Abstract: Extensive Monte Carlo simulations are carried out to study t… read more NOT USED (high confidence) F. Camboni, A. Koher, and I. Sokolov, “Diffusion of small particles in a solid polymeric medium.,” Physical review. E, Statistical, nonlinear, and soft matter physics. 2012. link Times cited: 5 Abstract: We analyze diffusion of small particles in a solid polymeric… read more NOT USED (high confidence) V. Bocchetti and H. Diep, “Melting of rare-gas crystals: Monte Carlo simulation versus experiments.,” The Journal of chemical physics. 2012. link Times cited: 7 Abstract: We study the melting transition in crystals of rare gas Ar, … read more NOT USED (high confidence) H. Tani, T. Shimizu, N. Kobayashi, Y. Taniike, K. Mori, and N. Tagawa, “Study of Molecular Conformation of PFPE Lubricants With Multidentate Functional Groups on Magnetic Disk Surface by Experiments and Molecular Dynamics Simulations,” IEEE Transactions on Magnetics. 2010. link Times cited: 7 Abstract: The molecular height corresponding to monolayer thickness of… read more NOT USED (high confidence) H. Tani, M. Kubota, M. Kanda, M. Terao, and N. Tagawa, “Electric-Field-Assisted Dip Coating Process of Ultrathin PFPE Lubricant Film for Magnetic Disks,” IEEE Transactions on Magnetics. 2009. link Times cited: 5 Abstract: In this paper, the influence of the electric field on the di… read more NOT USED (high confidence) J. Linderberg, “London forces as an aspect of the correlation problem in molecular solids,” International Journal of Quantum Chemistry. 2009. link Times cited: 3 Abstract: Many-electron perturbation theory is analyzed with regard to… read more NOT USED (high confidence) Z. Zhang and L. Chen, “The two-dimensional monatomic Leonard-Jones system: triple point and critical point,” Journal of Physics: Condensed Matter. 2001. link Times cited: 0 Abstract: We introduce a Leonard-Jones (L-J) interaction into the two-… read more NOT USED (high confidence) G. Dunn, P. Rice-Evans, and J. Evans, “Pseudopotential calculations of positron annihilation rates in bubbles of the heavier noble gases contained in copper,” Journal of Physics: Condensed Matter. 1990. link Times cited: 1 Abstract: A pseudopotential technique has been applied to calculate li… read more NOT USED (high confidence) L. Emergy and K. Song, “Stability of electronic bubbles in solid Ne, Ar and Kr,” Journal of Physics C: Solid State Physics. 1986. link Times cited: 2 Abstract: The stable state of an excess electron in solid Ne, Ar and K… read more NOT USED (high confidence) C. Malinowska-Adamska, “Intermolecular forces and equation of state for solid molecular in pseudoharmonic approximation,” Acta Physica Academiae Scientiarum Hungaricae. 1977. link Times cited: 8 NOT USED (high confidence) C. Gray, K. Gubbins, B. Lo, and J. Poll, “Theory of collision-induced absorption in liquids,” Molecular Physics. 1976. link Times cited: 11 Abstract: Rigorous theoretical expressions are derived for the lowest … read more NOT USED (high confidence) K. Mahesh and N. D. Sharma, “Mössbauer effect studies of 9.3 keV transition in solid krypton,” Physica Status Solidi B-basic Solid State Physics. 1971. link Times cited: 2 Abstract: Cubic structure calculations for the temperature dependence … read more NOT USED (high confidence) H. Tani, T. Yamaguchi, and N. Tagawa, “Experimental Study of Head-Disk Interface Instability on Light Contact Recording Using Dynamic Flying Height Control,” IEEE Transactions on Magnetics. 2011. link Times cited: 15 Abstract: The instability of the slider touchdown process was observed… read more NOT USED (high confidence) A. McGaughey, “Phonon transport in molecular dynamics simulations: Formulation and thermal conductivity prediction.,” Advances in heat transfer. 2006. link Times cited: 214 |
Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| MO_764178710049_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.
| LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 |
DOI |
10.25950/f39747a9 https://doi.org/10.25950/f39747a9 https://commons.datacite.org/doi.org/10.25950/f39747a9 |
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
| Portable Model using Model Driver LJ_Smoothed__MD_716364606252_001 |
Driver | LJ_Smoothed__MD_716364606252_001 |
KIM API Version | 2.0 |
Potential Type | lj |
Previous Version | LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_000 |
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 |
P | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
A | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; 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 |
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 |
P | 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 |
P | vc-unit-conversion | mandatory | The model is able to correctly convert its energy and/or forces to different unit sets; see full description. |
Results | Files |
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.
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.
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.
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)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.
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.
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.
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.
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.
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 bcc Ar v004 | view | 2079 | |
Cohesive energy versus lattice constant curve for diamond Ar v004 | view | 2347 | |
Cohesive energy versus lattice constant curve for fcc Ar v004 | view | 2049 | |
Cohesive energy versus lattice constant curve for sc Ar v004 | view | 2135 |
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) |
---|---|---|---|
Elastic constants for bcc Ar at zero temperature v006 | view | 6526 | |
Elastic constants for diamond Ar at zero temperature v001 | view | 2015 | |
Elastic constants for fcc Ar at zero temperature v006 | view | 6398 | |
Elastic constants for sc Ar at zero temperature v006 | view | 3487 |
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) |
---|---|---|---|
Elastic constants for hcp Ar at zero temperature v004 | view | 2356 |
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 Ar in AFLOW crystal prototype A_cF4_225_a v002 | view | 72148 | |
Equilibrium crystal structure and energy for Ar in AFLOW crystal prototype A_hP2_194_c v002 | view | 51099 |
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 Ar v007 | view | 1663 | |
Equilibrium zero-temperature lattice constant for diamond Ar v007 | view | 2079 | |
Equilibrium zero-temperature lattice constant for fcc Ar v007 | view | 3231 | |
Equilibrium zero-temperature lattice constant for sc Ar v007 | view | 2399 |
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 lattice constants for hcp Ar v005 | view | 35115 |
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) |
---|---|---|---|
Phonon dispersion relations for fcc Ar v004 | view | 51470 |
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) |
---|---|---|---|
Stacking and twinning fault energies for fcc Ar v002 | view | 5344658 |
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) |
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Broken-bond fit of high-symmetry surface energies in fcc Ar v004 | view | 17082 |
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) |
---|---|---|---|
ASE cohesive energy example test v003 | view | 1612 | |
Lammps cohesive energy example test v005 | view | 161 |
Test | Error Categories | Link to Error page |
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Linear thermal expansion coefficient of fcc Ar at 293.15 K under a pressure of 0 MPa v002 | other | view |
Verification Check | Error Categories | Link to Error page |
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MemoryLeak__VC_561022993723_004 | other | view |
PeriodicitySupport__VC_895061507745_004 | other | view |
LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001.txz | Tar+XZ | Linux and OS X archive |
LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver LJ_Smoothed__MD_716364606252_001 appear below.
LJ_Smoothed__MD_716364606252_001.txz | Tar+XZ | Linux and OS X archive |
LJ_Smoothed__MD_716364606252_001.zip | Zip | Windows archive |