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MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002

Interatomic potential for Hafnium (Hf), Niobium (Nb), Tantalum (Ta), Titanium (Ti), Zirconium (Zr).
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Title
A single sentence description.
MEAM potential for HfNbTaTiZr alloy developed by Huang et al. (2021) v002
Citations

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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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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.
A modified embedded-atom method (MEAM) interatomic potential with good accuracy for studying chemical short-range order (CSRO) in the HfNbTaTiZr alloy system was developed. The potential accuracy was further validated on the formation enthalpies, lattice constants, and melting points for the solid solutions.
Species
The supported atomic species.
Hf, Nb, Ta, Ti, Zr
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin Files are provided by Xiusong Huang (Tsinghua University) on Feb 12, 2021, and posted with his permission.
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Xiusong Huang
Lehua Liu
Xianbao Duan
Wei-Bing Liao
Jianjun Huang
Huibin Sun
Chunyan Yu
Published on KIM 2023
How to Cite

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Huang X, Liu L, Duan X, Liao W, Huang J, Sun H, et al. Atomistic simulation of chemical short-range order in HfNbTaZr high entropy alloy based on a newly-developed interatomic potential. Materials & Design. 2021;202:109560. doi:10.1016/j.matdes.2021.109560 — (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] Huang X, Liu L, Duan X, Liao W-B, Huang J, Sun H, et al. MEAM potential for HfNbTaTiZr alloy developed by Huang et al. (2021) v002. OpenKIM; 2023. doi:10.25950/6f4deef5

[3] Afshar Y, Hütter S, Rudd RE, Stukowski A, Tipton WW, Trinkle DR, et al. The modified embedded atom method (MEAM) potential v002. OpenKIM; 2023. doi:10.25950/ee5eba52

[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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_893505888031_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.
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002
DOI 10.25950/6f4deef5
https://doi.org/10.25950/6f4deef5
https://commons.datacite.org/doi.org/10.25950/6f4deef5
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 MEAM_LAMMPS__MD_249792265679_002
DriverMEAM_LAMMPS__MD_249792265679_002
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_001

(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
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
B vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; 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
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
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


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: Nb
Species: Zr
Species: Ta
Species: Hf
Species: Ti


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: Zr
Species: Nb
Species: Ti
Species: Hf
Species: Ta


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: Nb
Species: Ta
Species: Zr
Species: Ti
Species: Hf


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.

Species: Hf
Species: Ta
Species: Zr
Species: Ti
Species: Nb


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: Nb
Species: Ti
Species: Hf
Species: Ta
Species: Zr


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: Zr
Species: Ti
Species: Nb
Species: Hf
Species: Ta


Cubic Crystal Basic Properties Table

Species: Hf

Species: Nb

Species: Ta

Species: Ti

Species: Zr





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 bcc Hf v004 view 29281
Cohesive energy versus lattice constant curve for bcc Nb v004 view 27401
Cohesive energy versus lattice constant curve for bcc Ta v004 view 27361
Cohesive energy versus lattice constant curve for bcc Ti v004 view 40530
Cohesive energy versus lattice constant curve for bcc Zr v004 view 32540
Cohesive energy versus lattice constant curve for diamond Hf v004 view 40600
Cohesive energy versus lattice constant curve for diamond Nb v004 view 32982
Cohesive energy versus lattice constant curve for diamond Ta v004 view 29579
Cohesive energy versus lattice constant curve for diamond Ti v004 view 27401
Cohesive energy versus lattice constant curve for diamond Zr v004 view 25850
Cohesive energy versus lattice constant curve for fcc Hf v004 view 26327
Cohesive energy versus lattice constant curve for fcc Nb v004 view 33792
Cohesive energy versus lattice constant curve for fcc Ta v004 view 26665
Cohesive energy versus lattice constant curve for fcc Ti v004 view 33718
Cohesive energy versus lattice constant curve for fcc Zr v004 view 33497
Cohesive energy versus lattice constant curve for sc Hf v004 view 32319
Cohesive energy versus lattice constant curve for sc Nb v004 view 32982
Cohesive energy versus lattice constant curve for sc Ta v004 view 33939
Cohesive energy versus lattice constant curve for sc Ti v004 view 26367
Cohesive energy versus lattice constant curve for sc Zr v004 view 27431


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
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 Hf at zero temperature v006 view 59119
Elastic constants for bcc Nb at zero temperature v006 view 79068
Elastic constants for bcc Ta at zero temperature v006 view 62163
Elastic constants for bcc Ti at zero temperature v006 view 60064
Elastic constants for bcc Zr at zero temperature v006 view 58234
Elastic constants for diamond Nb at zero temperature v001 view 282834
Elastic constants for fcc Hf at zero temperature v006 view 85473
Elastic constants for fcc Nb at zero temperature v006 view 84516
Elastic constants for fcc Ta at zero temperature v006 view 81607
Elastic constants for fcc Ti at zero temperature v006 view 75659
Elastic constants for fcc Zr at zero temperature v006 view 59139
Elastic constants for sc Hf at zero temperature v006 view 58492
Elastic constants for sc Nb at zero temperature v006 view 74798
Elastic constants for sc Ta at zero temperature v006 view 89302
Elastic constants for sc Ti at zero temperature v006 view 58423
Elastic constants for sc Zr at zero temperature v006 view 78627


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

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 Hf in AFLOW crystal prototype A_cF4_225_a v001 view 87093
Equilibrium crystal structure and energy for Nb in AFLOW crystal prototype A_cF4_225_a v001 view 88345
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cF4_225_a v001 view 88050
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_a v001 view 75167
Equilibrium crystal structure and energy for Zr in AFLOW crystal prototype A_cF4_225_a v001 view 78259
Equilibrium crystal structure and energy for Hf in AFLOW crystal prototype A_cI2_229_a v001 view 78700
Equilibrium crystal structure and energy for Nb in AFLOW crystal prototype A_cI2_229_a v001 view 74578
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cI2_229_a v001 view 74209
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v001 view 51829
Equilibrium crystal structure and energy for Zr in AFLOW crystal prototype A_cI2_229_a v001 view 69719
Equilibrium crystal structure and energy for Hf in AFLOW crystal prototype A_hP2_194_c v001 view 76492
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v001 view 61179
Equilibrium crystal structure and energy for Zr in AFLOW crystal prototype A_hP2_194_c v001 view 61105
Equilibrium crystal structure and energy for Hf in AFLOW crystal prototype A_hP3_191_ad v001 view 72148
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v001 view 46846
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_136_af2i v001 view 134137
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_136_af2ij v001 view 121032
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP4_127_g v001 view 72663


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 Hf v007 view 54096
Equilibrium zero-temperature lattice constant for bcc Nb v007 view 60611
Equilibrium zero-temperature lattice constant for bcc Ta v007 view 66332
Equilibrium zero-temperature lattice constant for bcc Ti v007 view 59726
Equilibrium zero-temperature lattice constant for bcc Zr v007 view 58343
Equilibrium zero-temperature lattice constant for diamond Hf v007 view 62958
Equilibrium zero-temperature lattice constant for diamond Nb v007 view 59209
Equilibrium zero-temperature lattice constant for diamond Ta v007 view 61031
Equilibrium zero-temperature lattice constant for diamond Ti v007 view 66627
Equilibrium zero-temperature lattice constant for diamond Zr v007 view 56364
Equilibrium zero-temperature lattice constant for fcc Hf v007 view 60183
Equilibrium zero-temperature lattice constant for fcc Nb v007 view 66787
Equilibrium zero-temperature lattice constant for fcc Ta v007 view 74283
Equilibrium zero-temperature lattice constant for fcc Ti v007 view 62577
Equilibrium zero-temperature lattice constant for fcc Zr v007 view 62725
Equilibrium zero-temperature lattice constant for sc Hf v007 view 63755
Equilibrium zero-temperature lattice constant for sc Nb v007 view 85357
Equilibrium zero-temperature lattice constant for sc Ta v007 view 65703
Equilibrium zero-temperature lattice constant for sc Ti v007 view 61765
Equilibrium zero-temperature lattice constant for sc Zr v007 view 65644


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
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 Hf v005 view 748337
Equilibrium lattice constants for hcp Nb v005 view 990122
Equilibrium lattice constants for hcp Ta v005 view 845519
Equilibrium lattice constants for hcp Ti v005 view 1063595
Equilibrium lattice constants for hcp Zr v005 view 1013754


Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
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)
Linear thermal expansion coefficient of bcc Ta at 293.15 K under a pressure of 0 MPa v002 view 8987296


High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

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 following 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]
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)
Broken-bond fit of high-symmetry surface energies in bcc Nb v004 view 136360
Broken-bond fit of high-symmetry surface energies in bcc Ta v004 view 118288


Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume 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)
Monovacancy formation energy and relaxation volume for bcc Nb view 773531
Monovacancy formation energy and relaxation volume for hcp Hf view 457772
Monovacancy formation energy and relaxation volume for hcp Ti view 467711
Monovacancy formation energy and relaxation volume for hcp Zr view 406680


Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

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)
Vacancy formation and migration energy for bcc Nb view 3844978
Vacancy formation and migration energy for hcp Hf view 1742744
Vacancy formation and migration energy for hcp Ti view 4293400
Vacancy formation and migration energy for hcp Zr view 3387721


ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_001

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004




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