LJ_ElliottAkerson_2015_Universal__MO_959249795837_003

Interatomic potential for Actinium (Ac), Aluminum (Al), Americium (Am), Antimony (Sb), Argon (Ar), Arsenic (As), Astatine (At), Barium (Ba), Berkelium (Bk), Beryllium (Be), Bismuth (Bi), Bohrium (Bh), Boron (B), Bromine (Br), Cadmium (Cd), Calcium (Ca), Californium (Cf), Carbon (C), Cerium (Ce), Cesium (Cs), Chlorine (Cl), Chromium (Cr), Cobalt (Co), Copernicium (Cn), Copper (Cu), Curium (Cm), Darmstadtium (Ds), Dubnium (Db), Dysprosium (Dy), Einsteinium (Es), Erbium (Er), Europium (Eu), Fermium (Fm), Flerovium (Fl), Flerovium-Uuq (Uuq), Fluorine (F), Francium (Fr), Gadolinium (Gd), Gallium (Ga), Germanium (Ge), Gold (Au), Hafnium (Hf), Hassium (Hs), Helium (He), Holmium (Ho), Hydrogen (H), Indium (In), Iodine (I), Iridium (Ir), Iron (Fe), Krypton (Kr), Lanthanum (La), Lawrencium (Lr), Lead (Pb), Lithium (Li), Livermorium (Lv), Livermorium-Uuh (Uuh), Lutetium (Lu), Magnesium (Mg), Manganese (Mn), Meitnerium (Mt), Mendelevium (Md), Mercury (Hg), Molybdenum (Mo), Moscovium (Mc), Moscovium-Uup (Uup), Neodymium (Nd), Neon (Ne), Neptunium (Np), Nickel (Ni), Nihonium (Nh), Nihonium-Uut (Uut), Niobium (Nb), Nitrogen (N), Nobelium (No), Oganesson (Og), Oganesson-Uuo (Uuo), Osmium (Os), Oxygen (O), Palladium (Pd), Phosphorus (P), Platinum (Pt), Plutonium (Pu), Polonium (Po), Potassium (K), Praseodymium (Pr), Promethium (Pm), Protactinium (Pa), Radium (Ra), Radon (Rn), Rhenium (Re), Rhodium (Rh), Roentgenium (Rg), Rubidium (Rb), Ruthenium (Ru), Rutherfordium (Rf), Samarium (Sm), Scandium (Sc), Seaborgium (Sg), Selenium (Se), Silicon (Si), Silver (Ag), Sodium (Na), Strontium (Sr), Sulfur (S), Tantalum (Ta), Technetium (Tc), Tellurium (Te), Tennessine (Ts), Tennessine-Uus (Uus), Terbium (Tb), Thallium (Tl), Thorium (Th), Thulium (Tm), Tin (Sn), Titanium (Ti), Tungsten (W), Uranium (U), Vanadium (V), Xenon (Xe), Ytterbium (Yb), Yttrium (Y), Zinc (Zn), Zirconium (Zr), electron (electron), user01 (user01), user02 (user02), user03 (user03), user04 (user04), user05 (user05), user06 (user06), user07 (user07), user08 (user08), user09 (user09), user10 (user10), user11 (user11), user12 (user12), user13 (user13), user14 (user14), user15 (user15), user16 (user16), user17 (user17), user18 (user18), user19 (user19), user20 (user20).
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Title A single sentence description.	Efficient 'universal' shifted Lennard-Jones model for all KIM API supported species developed by Elliott and Akerson (2015) v003
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.	This is a 'universal' parameterization for the LennardJones612 model driver for all species types supported by the KIM API. The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. See the README and params files for more details.
Species The supported atomic species.	Ac, Ag, Al, Am, Ar, As, At, Au, B, Ba, Be, Bh, Bi, Bk, Br, C, Ca, Cd, Ce, Cf, Cl, Cm, Cn, Co, Cr, Cs, Cu, Db, Ds, Dy, Er, Es, Eu, F, Fe, Fl, Fm, Fr, Ga, Gd, Ge, H, He, Hf, Hg, Ho, Hs, I, In, Ir, K, Kr, La, Li, Lr, Lu, Lv, Mc, Md, Mg, Mn, Mo, Mt, N, Na, Nb, Nd, Ne, Nh, Ni, No, Np, O, Og, Os, P, Pa, Pb, Pd, Pm, Po, Pr, Pt, Pu, Ra, Rb, Re, Rf, Rg, Rh, Rn, Ru, S, Sb, Sc, Se, Sg, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, Ts, U, Uuh, Uuo, Uup, Uuq, Uus, Uut, V, W, Xe, Y, Yb, Zn, Zr, electron, user01, user02, user03, user04, user05, user06, user07, user08, user09, user10, user11, user12, user13, user14, user15, user16, user17, user18, user19, user20
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	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.
Contributor	Ryan S. Elliott
Maintainer	Ryan S. Elliott
Developer	John Lennard-Jones
Published on KIM	2018
How to Cite	This Model originally published in [1-3] is archived in OpenKIM [4-7]. [1] Jones JE. On the Determination of Molecular Fields. I. From the Variation of the Viscosity of a Gas with Temperature. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1924;106(738):441–62. doi:10.1098/rspa.1924.0081 [2] Jones JE. On the Determination of Molecular Fields. II. From the Equation of State of a Gas. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1924;106(738):463–77. doi:10.1098/rspa.1924.0082 [3] Lennard-Jones JE. On the Forces between Atoms and Ions. Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 1925;109(752):584–497. doi:10.1098/rspa.1925.0147 [4] Lennard-Jones J. Efficient ’universal’ shifted Lennard-Jones model for all KIM API supported species developed by Elliott and Akerson (2015) v003. OpenKIM; 2018. doi:10.25950/962b4967 [5] Elliott RS, Lennard-Jones J. Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003. OpenKIM; 2018. doi:10.25950/ac258694 [6] 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 [7] 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
Funding	Not available
Short KIM ID The unique KIM identifier code.	MO_959249795837_003
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_ElliottAkerson_2015_Universal__MO_959249795837_003
DOI	10.25950/962b4967 https://doi.org/10.25950/962b4967 https://commons.datacite.org/doi.org/10.25950/962b4967
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__MD_414112407348_003
Driver	LJ__MD_414112407348_003
KIM API Version	2.0
Potential Type	lj
Previous Version	LJ_ElliottAkerson_2015_Universal__MO_959249795837_002

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	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 Unable to perform verification check due to an error.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	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 Unable to perform verification check due to an error.	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 Unable to perform verification check due to an error.	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 Unit conversion successful	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

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.

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.

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.

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.

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.

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.

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.

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.

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