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PolyMLP_Seko_2022p1_BeSi__MO_788283766723_000

Interatomic potential for Beryllium (Be), Silicon (Si).
Use this Potential

Title
A single sentence description.
 Polynomial machine learning potential for Be-Si developed by Seko (2022) v000
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.
Polynomial machine learning potential (MLP) for Be-Si system. This potential is gtinv-182 potential in Be-Si-2022-06-12 taken from Polynomial MLP Repository. The RMS errors for energy and forces are 3.636 meV/atom and 0.0677 eV/angstrom, respectively. The estimated computational cost required for a single core calculation is 0.52 ms/atom/step.
Species
The supported atomic species.
Be, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Several models from the PolyMLP repository are available for BeSi, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).
Content Origin PolyMLP Repository (Kyoto University) https://cms.mtl.kyoto-u.ac.jp/seko/mlp-repository/index.html
Contributor Atsuto Seko
Maintainer Atsuto Seko
Developer Atsuto Seko
Published on KIM 2026
How to Cite

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

[1] Seko A. Tutorial: Systematic development of polynomial machine learning potentials for elemental and alloy systems. J Appl Phys. 2023Jan;133(1). doi:10.1063/5.0129045 — (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] Seko A. Polynomial machine learning potential for Be-Si developed by Seko (2022) v000. OpenKIM; 2026. doi:10.25950/66e6b648

[3] Seko A. Model driver for polynomial machine learning potentials (PolyMLP) ported from pypolymlp v000. OpenKIM; 2026. doi:10.25950/948ad72c

[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

Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_788283766723_000
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.
PolyMLP_Seko_2022p1_BeSi__MO_788283766723_000
DOI 10.25950/66e6b648
https://doi.org/10.25950/66e6b648
https://commons.datacite.org/doi.org/10.25950/66e6b648
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 PolyMLP__MD_367995833009_000
DriverPolyMLP__MD_367995833009_000
KIM API Version2.3
Potential Type polymlp

Verification Check Dashboard

(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-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-unit-conversion mandatory
The model is able to correctly convert its energy and/or forces to different unit sets; see full description.
 Results Files
P vc-contributing-atom-energy informational
other
 Results Files
A vc-partial-forces informational
other
 Results Files

Visualizers (in-page)


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: Be
Species: Si


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: Be
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: Be
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: Be


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: Be
Species: Si


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: Be


Cubic Crystal Basic Properties Table

Species: Be

Species: Si



Tests

Disclaimer From Model Developer

Several models from the PolyMLP repository are available for BeSi, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p4, p5 in their KIM IDs. Higher numbers mean slower models. The author-recommended model for this system is p1 (this model).


ClusterEnergyAndForces__TD_000043093022_003
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 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16140
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9539
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10809
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9608
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15180
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10694
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7170
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8808
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10409
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9608
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10329
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12240
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15480
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8728
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12517
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15240
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7717
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10208
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7656
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11605
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9539
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16080
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9296
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9208
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6987
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16080
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9208
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6927
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6927
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7777
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8749
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9479
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8324
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13800
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16080
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16560
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9288
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13980
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7960
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12577
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10089
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12395
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10147
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10329
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9539
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16020
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8324
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10489
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12820
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10649
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13612
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10009
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13051
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11610
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8506
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12060
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12171
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7413
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11970
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10208
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8932
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9965
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16560
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8020
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12091
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10009
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11362
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8142
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11362
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9357
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8932
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9904
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9418
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 14279
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12395
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12334
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15300
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10208
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13428
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16680
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8689
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7656
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9053
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6927
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 14520
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10633
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9296
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13080
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12334
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8968
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11301
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9608
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11370
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8324
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7291
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7170
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6987
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11610
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11530
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10009
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11370
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10409
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10970
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9296
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7352
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8968
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6927
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10729
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16980
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10409
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9368
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9448
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11666
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10809
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9418
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17220
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12517
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9208
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10569
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16440
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8506
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13020
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9479
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8203
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13020
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12030
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9288
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16080
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12731
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6319
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7838
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10089
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10755
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16680
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10633
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10694
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13185
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9357
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9782
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16560
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7291
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12030
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10998
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16740
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 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16980
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9782
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11970
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7960
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16260
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12030
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9965
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17220
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11666
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10633
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16500
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6319
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12456
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9904
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16500
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11666
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10089
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17520
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15540
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 14400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8628
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12334
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8628
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10249
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 9929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9208
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15120
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10694
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8749
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8968
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8648
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11970
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 14220
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10089
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12213
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7352
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9114
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8749
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11301
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16980
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17040
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7413
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7170
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9722
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17040
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10998
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9722
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8992
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8932
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7230
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17100
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10268
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16320
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10208
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11119
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13560
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9479
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12517
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8203
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9479
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10249
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9288
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10147
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11362
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10694
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9722
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10208
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10489
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10025
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11210
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7595
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9904
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9688
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10937
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9965
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6319
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10249
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10998
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9208
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9357
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16800
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11666
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8203
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11484
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12395
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7291
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6562
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11362
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10937
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16860
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13140
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 14704
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16680
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10268
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11666
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7170
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7352
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6987
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16560
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15900
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12395
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8020
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16800
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7291
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12152
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9288
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15900
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9688
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12030
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10268
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11362
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8689
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7230
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9418
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6987
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12334
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 14940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12030
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10755
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6927
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13260
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6987
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15300
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8567
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17040
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11130
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13320
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8728
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13003
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7230
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 14220
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11484
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17100
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9296
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11058
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16980
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9288
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9053
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12091
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 14280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6927
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9843
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9904
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11605
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9843
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9904
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9904
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12840
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9368
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9288
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8568
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7109
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10329
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16560
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6927
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6927
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17580
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10970
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7291
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10025
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8628
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9600
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 17220
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16680
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10089
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7352
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12395
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10268
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10937
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7291
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17580
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12638
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10489
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 14340
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 18360
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9782
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8628
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16980
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 15960
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10649
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10729
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10729
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10649
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13260
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8628
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6987
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10755
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 7048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16080
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 12571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11370
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8689
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9661
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10876
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 17040
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9418
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 10329
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9418
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 8810
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11301
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 9769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 13185
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 16920
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 11970
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 6744

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
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 Be v004 view 169460
Cohesive energy versus lattice constant curve for bcc Si v004 view 211688
Cohesive energy versus lattice constant curve for diamond Be v004 view 205126
Cohesive energy versus lattice constant curve for diamond Si v004 view 248994
Cohesive energy versus lattice constant curve for fcc Be v004 view 154756
Cohesive energy versus lattice constant curve for fcc Si v004 view 197693
Cohesive energy versus lattice constant curve for sc Be v004 view 148862
Cohesive energy versus lattice constant curve for sc Si v004 view 223536

CrystalStructureAndEnergyVsPressure__TD_685283176869_000
Crystal structure and binding potential versus applied hydrostatic pressure v000

Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/687267bf

This Test Driver computes the crystal structure and binding potential versus applied hydrostatic pressure for an arbitrary crystal. The crystal structure is specified using the AFLOW prototype designation. A scan over negative and positive hydrostatic pressures is performed, with a symmetry-constrained minimization of the cell and internal degrees of freedom at each step. Binding potential energy, volume, mass density, and the cell and internal crystal structure parameters are reported at each pressure step.
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)
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_cF136_227_aeg v000 view 192861476
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_cI16_206_c v000 view 6292306
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_cI82_217_acgh v000 view 262571645
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_cP46_223_cik v000 view 258228877
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_hP1_191_a v000 view 3261171
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_hP2_194_c v000 view 3313680
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_hP40_191_hjmno v000 view 127545103
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_hP4_194_f v000 view 4969986
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v000 view 288261541
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v000 view 339212022
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_hR8_148_cf v000 view 4720262
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v000 view 87842737
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_oF16_69_gh v000 view 5008325
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_tI4_141_a v000 view 4557756
Crystal structure and binding potential versus applied hydrostatic pressure for Si in AFLOW crystal prototype A_tI8_139_h v000 view 1989960

ElasticConstantsCrystal__TD_034002468289_001
Elastic constants for arbitrary crystals at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/922d328f

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 Si in AFLOW crystal prototype A_cF136_227_aeg at zero temperature and pressure v001 view 2165790
Elastic constants for Si in AFLOW crystal prototype A_cI16_206_c at zero temperature and pressure v001 view 999988
Elastic constants for Si in AFLOW crystal prototype A_cI82_217_acgh at zero temperature and pressure v001 view 4700281
Elastic constants for Si in AFLOW crystal prototype A_cP46_223_cik at zero temperature and pressure v001 view 3405902
Elastic constants for Si in AFLOW crystal prototype A_hP1_191_a at zero temperature and pressure v001 view 294686
Elastic constants for Si in AFLOW crystal prototype A_hP2_194_c at zero temperature and pressure v001 view 352590
Elastic constants for Si in AFLOW crystal prototype A_hP40_191_hjmno at zero temperature and pressure v001 view 2193132
Elastic constants for Si in AFLOW crystal prototype A_hP4_194_f at zero temperature and pressure v001 view 615377
Elastic constants for Si in AFLOW crystal prototype A_hP58_164_2d3i3j at zero temperature and pressure v001 view 6112395
Elastic constants for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl at zero temperature and pressure v001 view 3758614
Elastic constants for Si in AFLOW crystal prototype A_hR8_148_cf at zero temperature and pressure v001 view 1320193
Elastic constants for Si in AFLOW crystal prototype A_mC16_12_4i at zero temperature and pressure v001 view 1356224
Elastic constants for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h at zero temperature and pressure v001 view 4456746
Elastic constants for Si in AFLOW crystal prototype A_tI4_141_a at zero temperature and pressure v001 view 569299
Elastic constants for Si in AFLOW crystal prototype A_tI8_139_h at zero temperature and pressure v001 view 482070
Elastic constants for Si in AFLOW crystal prototype A_tP106_137_a5g4h at zero temperature and pressure v001 view 10264794

ElasticConstantsCubic__TD_011862047401_006
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 Be at zero temperature v006 view 25458
Elastic constants for bcc Si at zero temperature v006 view 11970
Elastic constants for diamond Si at zero temperature v001 view 26023
Elastic constants for fcc Be at zero temperature v006 view 17803
Elastic constants for fcc Si at zero temperature v006 view 39314
Elastic constants for sc Be at zero temperature v006 view 25519
Elastic constants for sc Si at zero temperature v006 view 27064

EquilibriumCrystalStructure__TD_457028483760_003
Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003

Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/866c7cfa

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 BeSi in AFLOW crystal prototype A2B_cF12_225_c_a v000 view 153723
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v003 view 3307920
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v003 view 114168
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v003 view 222840
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v003 view 180153
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v003 view 193946
Equilibrium crystal structure and energy for Be in AFLOW crystal prototype A_cI2_229_a v003 view 151320
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v003 view 2600100
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v003 view 2136261
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v003 view 159500
Equilibrium crystal structure and energy for Be in AFLOW crystal prototype A_hP2_194_c v003 view 159340
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v003 view 175596
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v003 view 1410900
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v003 view 169440
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v003 view 2569054
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v003 view 5974920
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v003 view 206037
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v003 view 5512353
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v003 view 215549
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v003 view 1015300
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v003 view 170614
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v003 view 157080
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v003 view 180518
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v003 view 14153313

LatticeConstantCubicEnergy__TD_475411767977_007
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 Be v007 view 26856
Equilibrium zero-temperature lattice constant for bcc Si v007 view 16831
Equilibrium zero-temperature lattice constant for diamond Be v007 view 34991
Equilibrium zero-temperature lattice constant for diamond Si v007 view 44100
Equilibrium zero-temperature lattice constant for fcc Be v007 view 35241
Equilibrium zero-temperature lattice constant for fcc Si v007 view 42240
Equilibrium zero-temperature lattice constant for sc Be v007 view 26431
Equilibrium zero-temperature lattice constant for sc Si v007 view 15858

LatticeConstantHexagonalEnergy__TD_942334626465_005
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 Be v005 view 317760
Equilibrium lattice constants for hcp Si v005 view 144206

LinearThermalExpansionCoeffCubic__TD_522633393614_002
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 diamond Si at 293.15 K under a pressure of 0 MPa v002 view 151573719

TriclinicPBCEnergyAndForces__TD_892847239811_003
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 6927
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 15300
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 12395
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 16140
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6987
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 16500
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9053
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9904
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 14880
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6380
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6684
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9448
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9448
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8407
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6198
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6987
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 11787
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 11130
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 7777
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9849
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8385
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8324
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 10249
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6805
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 15480
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8324
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 10633
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 12517
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 14940
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9843
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 10876
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6684
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9722
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9208
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6744
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8749
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8385
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 16440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9929
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 10489
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6319
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5833
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 16020
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8968
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 16080
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 10876
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8810
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 9236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 10086
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 8142
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10086
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 15660
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 16140
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6744
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6987
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 12600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6744
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 16500
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6805
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 13500
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 7109
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 8327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 15480
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10208
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9608
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 11727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 15960
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 16080
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9849
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9368
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 8327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 11130
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 16320
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 13367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 12360
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 13246
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 12456
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9722
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 8888
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6319
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6684
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 14880
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 15060
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6380
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9608
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 14100
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 16320
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9769
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9849
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 11180
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 8327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10633
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10569
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 13380
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6198
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 16380
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6562
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 16260
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6258
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 7777
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6258
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10329
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 7960
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 7109
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 8263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6562
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9114
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10729
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 14760
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10649
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6319
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 13532
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6319
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6258
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10147
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9357
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9782
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9843
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 10329
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9904
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 16440
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9448
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6258
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 8568
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 15960
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6562
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 15840
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9448
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6805
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 7656
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 16080
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 9418
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 16380
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 7717
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 10729
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 9849
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 9608
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 12900
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 6562
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 11727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 13740
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 17520
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 6927
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 10998
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 13800
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 16560
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 10451
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 8932
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 6623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 11610
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 6866
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 13080
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 10009
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 11119
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 10755
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 9782
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 8506
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 6441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 7109
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 6927
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 10169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 8888
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 8871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 16320
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 7109
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 9688

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001
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 diamond Si view 6933992

VacancyFormationMigration__TD_554849987965_001
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 hcp Be view 11920291


Errors

ElasticConstantsCubic__TD_011862047401_006
Test Error Categories Link to Error page
Elastic constants for diamond Be at zero temperature v001 other view


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