LennardJones612_UniversalShifted__MO_959249795837_002
There is a newer version of this item. See 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-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-Uuh (Uuh), Lutetium (Lu), Magnesium (Mg), Manganese (Mn), Meitnerium (Mt), Mendelevium (Md), Mercury (Hg), Molybdenum (Mo), Moscovium-Uup (Uup), Neodymium (Nd), Neon (Ne), Neptunium (Np), Nickel (Ni), Nihonium-Uut (Uut), Niobium (Nb), Nitrogen (N), Nobelium (No), 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-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).
Use this Potential
Use this Potential
| Title
A single sentence description.
|
Efficient "universal" shifted Lennard-Jones model for all KIM API supported species |
|---|---|
| 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, Fm, Fr, Ga, Gd, Ge, H, He, Hf, Hg, Ho, Hs, I, In, Ir, K, Kr, La, Li, Lr, Lu, Md, Mg, Mn, Mo, Mt, N, Na, Nb, Nd, Ne, Ni, No, Np, O, 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, 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 |
| Published on KIM | 2018 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MO_959249795837_002 |
| 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.
| LennardJones612_UniversalShifted__MO_959249795837_002 |
| Citable Link | https://openkim.org/cite/MO_959249795837_002 |
| 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 LennardJones612__MD_414112407348_002 |
| Driver | LennardJones612__MD_414112407348_002 |
| KIM API Version | 1.6 |
| Previous Version | LennardJones612_UniversalShifted__MO_959249795837_001 |
(Click here to learn more about Verification Checks)
| Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
|---|---|---|---|---|---|
| N/A | 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 |
| C | 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 |
| 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 |
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)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)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)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.
(No matching species)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.
(No matching species)Disclaimer From Model Developer
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.
Conjugate gradient relaxation of atomic cluster
Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/
Given an xyz file corresponding to a finite cluster of atoms, create a LAMMPS
file with the given positions/species and compute the total potential energy
and atomic forces.
Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/
Given an xyz file corresponding to a finite cluster of atoms, create a LAMMPS
file with the given positions/species and compute the total potential energy
and atomic forces.
Cohesive energy versus lattice constant curve for monoatomic cubic lattice
Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/
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.
Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/
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.
Elastic constants for cubic crystals at zero temperature
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/
Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.
This version fixes the number of repeats in the species key.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/
Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.
This version fixes the number of repeats in the species key.
Classical and first strain gradient elastic constants for simple lattices
Creators: Nikhil Chandra Admal
Contributor: Admal
Publication Year: 2016
DOI: https://doi.org/
The isothermal classical and first strain gradient elastic constants for a crystal at 0 K and zero stress.
Creators: Nikhil Chandra Admal
Contributor: Admal
Publication Year: 2016
DOI: https://doi.org/
The isothermal classical and first strain gradient elastic constants for a crystal at 0 K and zero stress.
| 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) |
|---|---|---|---|
| Classical and first strain gradient elastic constants for bcc iron | view | 431 | |
| Classical and first strain gradient elastic constants for bcc iron | view | 538 | |
| Classical and first strain gradient elastic constants for bcc tungsten | view | 431 | |
| Classical and first strain gradient elastic constants for fcc aluminum | view | 718 | |
| Classical and first strain gradient elastic constants for fcc copper | view | 431 |
Elastic constants for hexagonal crystals at zero temperature
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/
Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.
This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/
Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.
This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
LammpsExample2: energy-volume curve for monoatomic cubic lattice
Creators: Daniel Karls
Contributor: karls
Publication Year: 2014
DOI: https://doi.org/
This example Test Driver illustrates the use of LAMMPS in the openkim-pipeline
to compute an energy-volume curve (more specifically, a cohesive energy-lattice
constant curve) for a given cubic lattice (fcc, bcc, sc, diamond) of a single given
species. The curve is computed for lattice constants ranging from a_min to a_max,
with most samples being about a_0 (a_min, a_max, and a_0 are specified via stdin.
a_0 is typically approximately equal to the equilibrium lattice constant.). The precise
scaling of sample points going from a_min to a_0 and from a_0 to a_max is specified
by two separate parameters passed from stdin. Please see README.txt for further
details.
Creators: Daniel Karls
Contributor: karls
Publication Year: 2014
DOI: https://doi.org/
This example Test Driver illustrates the use of LAMMPS in the openkim-pipeline
to compute an energy-volume curve (more specifically, a cohesive energy-lattice
constant curve) for a given cubic lattice (fcc, bcc, sc, diamond) of a single given
species. The curve is computed for lattice constants ranging from a_min to a_max,
with most samples being about a_0 (a_min, a_max, and a_0 are specified via stdin.
a_0 is typically approximately equal to the equilibrium lattice constant.). The precise
scaling of sample points going from a_min to a_0 and from a_0 to a_max is specified
by two separate parameters passed from stdin. 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) |
|---|---|---|---|
| LammpsExample2_diamond_Si: energy-volume curve of diamond Silicon | view | 933 | |
| LammpsExample2_fcc_Ar: energy-volume curve of fcc Argon | view | 1220 |
LammpsExample: cohesive energy and equilibrium lattice constant of fcc argon
Creators: Daniel Karls
Contributor: karls
Publication Year: 2018
DOI: https://doi.org/
This example Test Driver illustrates the use of LAMMPS to compute the equilibrium lattice spacing and cohesive energy of fcc argon using Polak-Ribiere conjugate gradient minimization in LAMMPS and an initial guess at the equilibrium lattice spacing supplied by the user through pipeline.stdin.tpl.
Creators: Daniel Karls
Contributor: karls
Publication Year: 2018
DOI: https://doi.org/
This example Test Driver illustrates the use of LAMMPS to compute the equilibrium lattice spacing and cohesive energy of fcc argon using Polak-Ribiere conjugate gradient minimization in LAMMPS and an initial guess at the equilibrium lattice spacing supplied by the user through pipeline.stdin.tpl.
| 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) |
|---|---|---|---|
| LammpsExample: cohesive energy and equilibrium lattice constant of fcc argon | view | 251 |
Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers
Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2016
DOI: https://doi.org/
This Test Driver computes the equilibrium lattice spacing and cohesive energy of a 2D hexagonal monolayer crystal using Polak-Ribiere conjugate gradient minimization in LAMMPS. Through pipeline.stdin.tpl, the user supplies the choice of structure type, an initial guess at the equilibrium lattice spacing and the two atomic species comprising the crystal.
Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2016
DOI: https://doi.org/
This Test Driver computes the equilibrium lattice spacing and cohesive energy of a 2D hexagonal monolayer crystal using Polak-Ribiere conjugate gradient minimization in LAMMPS. Through pipeline.stdin.tpl, the user supplies the choice of structure type, an initial guess at the equilibrium lattice spacing and the two atomic species comprising the crystal.
| 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 | view | 108 |
Equilibrium lattice constants for bulk cubic structures
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Equilibrium lattice constants for hexagonal bulk structures
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/
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.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/
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.
Linear thermal expansion coefficient of a cubic crystal structure at a given temperature and pressure v000
Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2016
DOI: https://doi.org/
This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for cubic lattice (fcc, bcc, sc, diamond) of a single given species.
Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2016
DOI: https://doi.org/
This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for cubic lattice (fcc, bcc, sc, diamond) of a single given species.
Phonon dispersion relations for fcc lattices
Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2016
DOI: https://doi.org/
Calculates the phonon dispersion relations for fcc lattices and records the results as curves.
Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2016
DOI: https://doi.org/
Calculates the phonon dispersion relations for fcc lattices and records the results as curves.
Stacking and twinning fault energies for FCC crystals
Creators: Subrahmanyam Pattamatta
Contributor: SubrahmanyamPattamatta
Publication Year: 2018
DOI: https://doi.org/
Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.
Creators: Subrahmanyam Pattamatta
Contributor: SubrahmanyamPattamatta
Publication Year: 2018
DOI: https://doi.org/
Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.
Broken-bond fit of high-symmetry surface energies in cubic crystal lattices
Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2017
DOI: https://doi.org/
Calculates the surface energy of several high symmetry surfaces and produces a broken bond model fit. In latex form, the fit equations are given by:
E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c
E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.
In Python, these two fits take the form:
def BrokenBondFCC(params, index):
import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)
return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]
def BrokenBondBCC(params, x, y, z):
import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)
return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2017
DOI: https://doi.org/
Calculates the surface energy of several high symmetry surfaces and produces a broken bond model fit. In latex form, the fit equations are given by:
E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c
E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.
In Python, these two fits take the form:
def BrokenBondFCC(params, index):
import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)
return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]
def BrokenBondBCC(params, x, y, z):
import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)
return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
Potential energy and atomic forces of periodic, non-orthogonal cell of atoms
Creators: Daniel Karls
Contributor: karls
Publication Year: 2014
DOI: https://doi.org/
Given an extended xyz file corresponding to a non-orthogonal periodic box of
atoms, create a LAMMPS file with the given positions/species and compute the
total potential energy and atomic forces.
Creators: Daniel Karls
Contributor: karls
Publication Year: 2014
DOI: https://doi.org/
Given an extended xyz file corresponding to a non-orthogonal periodic box of
atoms, create a LAMMPS file with the given positions/species and compute the
total potential energy and atomic forces.
Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/
Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/
Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
Vacancy formation and migration energies for cubic and hcp monoatomic crystals
Creators:
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/
Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
Creators:
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/
Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
| 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 test example | view | 359 |
Grain_Boundary_Symmetric_Tilt_Relaxed_Energy_vs_Angle_Cubic_Crystal__TD_410381120771_000
LammpsExample__TD_567444853524_003
LatticeConstantHexagonalEnergy__TD_942334626465_003
LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001
LinearThermalExpansionCoeffCubic__TD_522633393614_000
VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
VacancyFormationMigration__TD_554849987965_000
binary_alloy_elastic_constant__TD_601231739727_000
No Driver
| Test | Error Categories | Link to Error page |
|---|---|---|
| The relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al | other | view |
LammpsExample__TD_567444853524_003
| Test | Error Categories | Link to Error page |
|---|---|---|
| LammpsExample: cohesive energy and equilibrium lattice constant of fcc Argon | other | view |
LatticeConstantHexagonalEnergy__TD_942334626465_003
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium lattice constants for hcp Fr | other | view |
LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001
| Test | Error Categories | Link to Error page |
|---|---|---|
| Cohesive energy versus <-1 1 0>{1 1 1} shear parameter relation for bcc Cu | other | view |
| Cohesive energy versus <-1 1 0>{1 1 1}shear parameter relation for diamond Si | other | view |
| Cohesive energy versus <-1 1 0>{1 1 1} shear parameter relation for fcc Cu | other | view |
LinearThermalExpansionCoeffCubic__TD_522633393614_000
VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
VacancyFormationMigration__TD_554849987965_000
binary_alloy_elastic_constant__TD_601231739727_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| Elastic constants of AuCd alloy in the B2 (CsCl) configuration | other | view |
| Elastic constants of AlNi3 alloy in the L12 configuration | other | view |
No Driver
| Test | Error Categories | Link to Error page |
|---|---|---|
| ASE cohesive energy test example | other | view |
| Conjugate gradient relaxation of monovacancy in diamond silicon | other | view |
| LennardJones612_UniversalShifted__MO_959249795837_002.txz | Tar+XZ | Linux and OS X archive |
| LennardJones612_UniversalShifted__MO_959249795837_002.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver LennardJones612__MD_414112407348_002 appear below.
| LennardJones612__MD_414112407348_002.txz | Tar+XZ | Linux and OS X archive |
| LennardJones612__MD_414112407348_002.zip | Zip | Windows archive |