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SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001

Interatomic potential for Molybdenum (Mo), Sulfur (S).
Use this Potential

Title
A single sentence description.
Modified Stillinger-Weber potential (MX2) for monolayer MoS2 developed by Wen et al. (2017) v001
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.
Two-dimensional molybdenum disulfide (MoS2) is a promising material
for the next generation of switchable transistors and
photodetectors. In order to perform large-scale molecular simulations
of the mechanical and thermal behavior of MoS2-based devices, an
accurate interatomic potential is required. To this end, we have
developed a Stillinger-Weber potential for monolayer MoS2. The
potential parameters are optimized to reproduce the geometry (bond
lengths and bond angles) of MoS2 in its equilibrium state and to match
as closely as possible the forces acting on the atoms along a
dynamical trajectory obtained from ab initio molecular
dynamics. Verification calculations indicate that the new potential
accurately predicts important material properties including the strain
dependence of the cohesive energy, the elastic constants, and the
linear thermal expansion coefficient. The uncertainty in the potential
parameters is determined using a Fisher information theory
analysis. It is found that the parameters are fully identified, and
none are redundant. In addition, the Fisher information matrix
provides uncertainty bounds for predictions of the potential for new
properties. As an example, bounds on the average vibrational thickness
of a MoS2 monolayer at finite temperature are computed and found to be
consistent with the results from a molecular dynamics simulation.
Species
The supported atomic species.
Mo, S
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
This model is designed for two-dimensional (2D) monolayer molybdenum disulfide (MoS2). It is not appropriate for bulk MoS2 or other compounds of Mo and/or S.
Contributor Mingjian Wen
Maintainer Mingjian Wen
Developer Mingjian Wen
Sharmila N. Shirodkar
Petr Plechac
Ryan S. Elliott
Efthimios Kaxiras
Ellad B. Tadmor
Published on KIM 2018
How to Cite

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

[1] Wen M, Shirodkar SN, Plecháč P, Kaxiras E, Elliott RS, Tadmor EB. A force-matching Stillinger-Weber potential for MoS_2: Parameterization and Fisher information theory based sensitivity analysis. Journal of Applied Physics. 2017;122(24):244301. doi:10.1063/1.5007842 — (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] Wen M, Shirodkar SN, Plechac P, Elliott RS, Kaxiras E, Tadmor EB. Modified Stillinger-Weber potential (MX2) for monolayer MoS2 developed by Wen et al. (2017) v001. OpenKIM; 2018. doi:10.25950/eeedbbc4

[3] Wen M, Tadmor EB, Elliott RS, Shirodkar SN, Plechac P, Kaxiras E. Stillinger-Weber Model Driver for Monolayer MX2 systems v001. OpenKIM; 2018. doi:10.25950/7d664757

[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 Award Title: Multiscale Mathematical Modeling and Design Realization of Novel 2D Functional Materials
Award Number: W911NF-14-1-0247
Funder: Army Research Office

Award Title: CDI-Type II: The Knowledge-Base of Interatomic Models (KIM)
Award Number: PHY-0941493
Award URI: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0941493
Funder: National Science Foundation

Award Title: CDS&E: Systematic Multiscale Modeling using the Knowledgebase of Interatomic Models (KIM)
Award Number: DMR-1408211
Award URI: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1408211
Funder: National Science Foundation

Award Title: XSEDE: eXtreme Science and Engineering Discovery Environment
Award Number: ACI-1053575
Award URI: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1053575
Funder: National Science Foundation

Short KIM ID
The unique KIM identifier code.
MO_201919462778_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.
SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
DOI 10.25950/eeedbbc4
https://doi.org/10.25950/eeedbbc4
https://commons.datacite.org/doi.org/10.25950/eeedbbc4
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 SW_MX2__MD_242389978788_001
DriverSW_MX2__MD_242389978788_001
KIM API Version2.0
Potential Type sw
Previous Version SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_000

(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
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
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: Mo
Species: S


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: Mo
Species: S


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: Mo
Species: S


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: Mo
Species: S


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: Mo
Species: S


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: Mo
Species: S


Cubic Crystal Basic Properties Table

Species: Mo

Species: S



Disclaimer From Model Developer

This model is designed for two-dimensional (2D) monolayer molybdenum disulfide (MoS2). It is not appropriate for bulk MoS2 or other compounds of Mo and/or S.



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 Mo v004 view 2646
Cohesive energy versus lattice constant curve for bcc S v004 view 2198
Cohesive energy versus lattice constant curve for diamond Mo v004 view 2534
Cohesive energy versus lattice constant curve for diamond S v004 view 2099
Cohesive energy versus lattice constant curve for fcc Mo v004 view 2268
Cohesive energy versus lattice constant curve for fcc S v004 view 2282
Cohesive energy versus lattice constant curve for sc Mo v004 view 2089
Cohesive energy versus lattice constant curve for sc S v004 view 2282


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 Mo at zero temperature v006 view 1663
Elastic constants for bcc S at zero temperature v006 view 2143
Elastic constants for diamond S at zero temperature v001 view 5118
Elastic constants for fcc Mo at zero temperature v006 view 1919
Elastic constants for fcc S at zero temperature v006 view 6846
Elastic constants for sc Mo at zero temperature v006 view 1535
Elastic constants for sc S at zero temperature v006 view 2079


Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals 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 hcp Mo at zero temperature v004 view 1974
Elastic constants for hcp S at zero temperature v004 view 2006


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 MoS in AFLOW crystal prototype A3B4_hR14_148_f_cf v001 view 123139
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_aP28_2_14i v001 view 399023
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_cF4_225_a v001 view 88639
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_cI2_229_a v001 view 77228
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_hP1_191_a v001 view 72222
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_hP4_194_ac v001 view 74946
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hP9_154_ac v001 view 56761
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_hR1_166_a v001 view 69130
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mC40_15_5f v001 view 272396
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mC64_15_8f v001 view 591688
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP28_14_7e v001 view 219463
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP32_13_8g v001 view 178898
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_oF128_70_4h v001 view 28735112
Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_oP24_58_eg2h v001 view 173597
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype AB2_hP6_194_b_f v001 view 51976
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype AB2_hP6_194_c_f v001 view 63903
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype AB2_hR3_160_a_2a v001 view 70160
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype AB2_hR3_166_a_c v001 view 52639


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

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

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype A15B19_hP68_176_h2i_efh2i v002 view 21603715
Equilibrium crystal structure and energy for MoS in AFLOW crystal prototype A2B3_mP10_11_2e_3e v002 view 576430


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Mo v001 view 20347717
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Mo v001 view 68314992
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Mo v001 view 34668588
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Mo v001 view 152969991


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 Mo v007 view 2047
Equilibrium zero-temperature lattice constant for bcc S v007 view 2367
Equilibrium zero-temperature lattice constant for diamond Mo v007 view 3327
Equilibrium zero-temperature lattice constant for diamond S v007 view 3359
Equilibrium zero-temperature lattice constant for fcc Mo v007 view 3167
Equilibrium zero-temperature lattice constant for fcc S v007 view 2559
Equilibrium zero-temperature lattice constant for sc Mo v007 view 1919
Equilibrium zero-temperature lattice constant for sc S v007 view 2303


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 Mo v005 view 28207
Equilibrium lattice constants for hcp S v005 view 17796


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 Mo at 293.15 K under a pressure of 0 MPa v002 view 2728228


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 Mo v004 view 52078


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 Mo view 653750


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 Mo view 4892818





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