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MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002

Interatomic potential for Lithium (Li), Silicon (Si).
Use this Potential

Title
A single sentence description.
MEAM potential for Li-Si alloys developed by Cui et al. (2012) v002
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 second nearest-neighbor modified embedded atom method (2NN MEAM) interatomic potential for lithium-silicon (Li-Si) alloys developed by using the particle swarm optimization (PSO) method in conjunction with ab initio calculations. This interatomic potential is capable of simulating the transition from disordered to ordered states of Li-Si crystalline structures, an indication of the stability and robustness of the interatomic potential at finite temperature. In the paper (Cui et al., J. Power Sources, 207:150-159, 2012), examples are given demonstrating that the new interatomic potential is also capable of predicting the material properties of both crystalline and amorphous Li-Si alloys, including the elastic modulus, compositional expansion, the diffusivity of Li in Li-Si alloys, and plastic yield strength.
Species
The supported atomic species.
Li, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin https://doi.org/10.1016/j.jpowsour.2012.01.145\nhttps://doi.org/10.1088/0965-0393/20/1/015014
Content Other Locations https://openkim.org/id/MEAM_2NN_LiSi__MO_596436139350_001 (retired)\nhttps://openkim.org/id/Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Zhiwei Cui
Feng Gao
Zhihua Cui
Jianmin Qu
Published on KIM 2023
How to Cite

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

[1] Cui Z, Gao F, Cui Z, Qu J. A second nearest-neighbor embedded atom method interatomic potential for Li-Si alloys. Journal of Power Sources. 2012;207:150–9. doi:10.1016/j.jpowsour.2012.01.145 — (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] Cui Z, Gao F, Cui Z, Qu J. MEAM potential for Li-Si alloys developed by Cui et al. (2012) v002. OpenKIM; 2023. doi:10.25950/2d2bdf75

[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.
Citations

This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.

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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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Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_557492625287_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_CuiGaoCui_2012_LiSi__MO_557492625287_002
DOI 10.25950/2d2bdf75
https://doi.org/10.25950/2d2bdf75
https://commons.datacite.org/doi.org/10.25950/2d2bdf75
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_CuiGaoCui_2012_LiSi__MO_557492625287_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
A 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
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: Si
Species: Li


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: Li
Species: Si


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: Li
Species: Si


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: Si
Species: Li


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: Si
Species: Li


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: Si
Species: Li


Cubic Crystal Basic Properties Table

Species: Li

Species: Si





Conjugate gradient relaxation of atomic cluster v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/b47dd4c4

Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.
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)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5448
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10086
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3166
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4366
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4366
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12000
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4038
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4270
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4038
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10601
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3976
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4058
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3976
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2724
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4058
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9055
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4088
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4008
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4088
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4307
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4366
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5153
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3902
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4466
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4078
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4417
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4157
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4108
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4138
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5374
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8393
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3819
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10012
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4638
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9203
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10307
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4270
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10012
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3869
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4344
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8614
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3313
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8982
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11117
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3819
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5301
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4058
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3902
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3976
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7657
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5595
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8393
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4008
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3607
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3819
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3809
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5742
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8540
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6626
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10012
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4386
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4217
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4466
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12368
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6552
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3755
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9792
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9644
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3018
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6699
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6184
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6258
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4638
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11190
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4123
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5153
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8540
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7877
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4038
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2871
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2945
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4108
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2503
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3976
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9203
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3313
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5006
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1767
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4436
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4327
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12515
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4187
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4058
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6479
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4366
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4088
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4157
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3869
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6552
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4638
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5669
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5669
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4712
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5374
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7141
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6258
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7804
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 5595
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10233


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 Li v004 view 8056
Cohesive energy versus lattice constant curve for bcc Si v004 view 10160
Cohesive energy versus lattice constant curve for diamond Li v004 view 7788
Cohesive energy versus lattice constant curve for diamond Si v004 view 8544
Cohesive energy versus lattice constant curve for fcc Li v004 view 8534
Cohesive energy versus lattice constant curve for fcc Si v004 view 8633
Cohesive energy versus lattice constant curve for sc Li v004 view 8225
Cohesive energy versus lattice constant curve for sc Si v004 view 9350


Elastic constants for arbitrary crystals at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.
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 LiSi in AFLOW crystal prototype A13B4_oP34_55_a3g3h_gh at zero temperature and pressure v000 view 683489
Elastic constants for LiSi in AFLOW crystal prototype A15B4_cI76_220_ae_c at zero temperature and pressure v000 view 744598
Elastic constants for LiSi in AFLOW crystal prototype A21B5_cF416_216_6efg4h_2efg at zero temperature and pressure v000 view 2492254
Elastic constants for LiSi in AFLOW crystal prototype A22B5_cF432_216_abcd6efg4h_2efg at zero temperature and pressure v000 view 3881045


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 Li at zero temperature v006 view 35587
Elastic constants for bcc Si at zero temperature v006 view 23890
Elastic constants for diamond Li at zero temperature v001 view 46527
Elastic constants for diamond Si at zero temperature v001 view 53470
Elastic constants for fcc Li at zero temperature v006 view 22737
Elastic constants for fcc Si at zero temperature v006 view 36989
Elastic constants for sc Li at zero temperature v006 view 22995
Elastic constants for sc Si at zero temperature v006 view 29898


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 LiSi in AFLOW crystal prototype A13B4_oP34_55_a3g3h_gh v002 view 148198
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A15B4_cI76_220_ae_c v002 view 148923
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A21B5_cF416_216_6efg4h_2efg v002 view 25758341
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A22B5_cF432_216_abcd6efg4h_2efg v002 view 5836363
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A2B_hR6_166_2c_c v002 view 65743
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A7B2_oP36_55_ad3g3h_gh v002 view 120730
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype A7B3_hP60_153_2a6c_3c v002 view 710291
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002 view 1787134
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cF4_225_a v002 view 57357
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002 view 83338
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002 view 127414
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002 view 191880
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cI2_229_a v002 view 65195
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002 view 560326
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002 view 232225
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_cP4_213_a v002 view 57297
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hP1_191_a v002 view 80467
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002 view 76639
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hP2_194_c v002 view 54927
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002 view 51828
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002 view 125348
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002 view 79878
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002 view 184419
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002 view 247880
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_hR3_166_ac v002 view 50613
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002 view 483893
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002 view 93277
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002 view 236174
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002 view 168812
Equilibrium crystal structure and energy for Li in AFLOW crystal prototype A_oP6_51_ak v002 view 97694
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002 view 75387
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002 view 57904
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002 view 161865
Equilibrium crystal structure and energy for LiSi in AFLOW crystal prototype AB_tI32_88_f_f v002 view 66593


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 Li v007 view 17893
Equilibrium zero-temperature lattice constant for bcc Si v007 view 18977
Equilibrium zero-temperature lattice constant for diamond Li v007 view 19315
Equilibrium zero-temperature lattice constant for diamond Si v007 view 24706
Equilibrium zero-temperature lattice constant for fcc Li v007 view 18281
Equilibrium zero-temperature lattice constant for fcc Si v007 view 35485
Equilibrium zero-temperature lattice constant for sc Li v007 view 18291
Equilibrium zero-temperature lattice constant for sc Si v007 view 21603


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 Li v005 view 251120
Equilibrium lattice constants for hcp Si v005 view 285570


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 Li at 293.15 K under a pressure of 0 MPa v002 view 1576722
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 view 8595960


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 Li v004 view 83696


Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c3dca28e

Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.
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)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4196
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3755
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3680
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4712
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4933
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4257
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3534
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3534
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 11338
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5227
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 7141
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3828
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3949
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5006
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3799
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2429
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 11485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3909
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4287
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5006
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3889
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 12368
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4038
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 7436
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4028
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 12147
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5374
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 12074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 7730
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 12589
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3690
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4088
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3902
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4108
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3998
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3710
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3092
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3700
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5374
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8319
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3700
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 11411
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8172
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3313
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3909
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3387
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3869
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3849
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 12736
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8393
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4038
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3929
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3799
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3710
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 12147
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3902
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3313
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 12589
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 11927
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5006
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3799
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2577
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6405
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10012
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9939
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4346
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4564
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 5669
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4008
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4277
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3700
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3976
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3680
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3779
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3909
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 11779
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3889
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4712
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3779
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4196
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4123
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4785
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4028
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6773
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3681
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4147
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 8761
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10307
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3607
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4038
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4426
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 5301
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6405
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4008
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 12295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3799
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3630
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3799
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 7951
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3869
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2945
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3799
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3839
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10012
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3929
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3730
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 8982
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 7583
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3939
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3949
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3929
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 7362
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3710
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3670
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3819
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4270
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3869
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9644
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3998
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3799
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3630
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3909
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 7509
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 7141
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 5374
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 5227
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3949
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 10454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3839
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 7951
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4297
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 8466
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 8319
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3680
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3949
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3092
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4785
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 6405
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4785
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3968
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3839
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3909


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 Li view 321353
Monovacancy formation energy and relaxation volume for diamond Si view 627615


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 Li view 4814854
Vacancy formation and migration energy for diamond Si view 5566004


ClusterEnergyAndForces__TD_000043093022_003

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_002

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
Test Error Categories Link to Error page
Broken-bond fit of high-symmetry surface energies in bcc Li v004 other view

TriclinicPBCEnergyAndForces__TD_892847239811_003

No Driver
Verification Check Error Categories Link to Error page
DimerContinuityC1__VC_303890932454_005 other view




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MEAM_LAMMPS__MD_249792265679_002.txz Tar+XZ Linux and OS X archive
MEAM_LAMMPS__MD_249792265679_002.zip Zip Windows archive
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