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TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000

Interatomic potential for Silicon (Si).
Use this Potential

Title
A single sentence description.
 Parallel MACE Equivariant GNN for Si developed by Gupta et al. (2024) 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.
A parallel MACE equivariant graph neural network for Si. This is a general purpose MLIP for Silicon, which can be employed for miscellaneous tasks owing to the broad dataset used in training. It was trained with a cutoff radius of 4 angstroms with max order of spherical harmonics set to 1. The hidden representation was set to 32x0e + 32x1o, meaning that it has equivariant symmetry equivalent to spherical harmonics of order 1 (1o). Number of graph convolutions to 3, correlation order was set to 2 (max tensor product body order = 3). For training, the GAP Si PRX (Bartók et al. Phys. Rev. X 8, 041048) dataset was used. The model was trained on energy and forces, with weight 1 and 1000 respectively. The model was trained till convergence, then the best model performing model on validation set selected.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Amit Gupta
Maintainer Amit Gupta
Developer Amit Gupta
Stefano Martiniani
Ellad B. Tadmor
Published on KIM 2024
How to Cite

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

[1] Bartók AP, Kermode J, Bernstein N, Csányi G. Machine learning a general-purpose interatomic potential for silicon. Physical Review X. 2018;8(4):041048. doi:10.1103/PhysRevX.8.041048

[2] Gupta A, Martiniani S, Tadmor EB. Parallel MACE Equivariant GNN for Si developed by Gupta et al. (2024) v000. OpenKIM; 2024. doi:10.25950/6f365f7b

[3] Gupta A, Karls DS. Torch ML model driver v000. OpenKIM; 2024. doi:10.25950/cb89acff

[4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_781946209112_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.
TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000
DOI 10.25950/6f365f7b
https://doi.org/10.25950/6f365f7b
https://commons.datacite.org/doi.org/10.25950/6f365f7b
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 TorchML__MD_173118614730_000
DriverTorchML__MD_173118614730_000
KIM API Version2.3
Potential Type mace

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
F 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
F vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
 Results Files
F vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
 Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
 Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
 Results Files
F vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
 Results Files
P vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
 Results Files
N/A 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

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: 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: 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: 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


FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Si


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


Cubic Crystal Basic Properties Table

Species: Si



Tests


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 55170
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57418
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 52618
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74578
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72958
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72001
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59119
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 78848
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72663
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79289
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 52193
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53165
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 60395
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 50127
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 77817
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 61428
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57479
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 60335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 76124
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 82823
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75387
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 78848
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53043
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 58573
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56081
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53712
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59606
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59484
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72958
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 71412
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56081
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80614
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53712
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59666
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81498
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79878
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 77302
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59059
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 58816
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74209
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 52011
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73841
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81130
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80688
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56750
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 76565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 83927
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 76786
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57844
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56811
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 82381
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81056
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 71633
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74430
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 50431
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73768
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56021
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 58512
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 71271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81424
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73179
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59606
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80983
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74062
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 51038
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73179
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 78774
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 71780
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56021
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 70970
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72443
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 78774
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75461
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 82676
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 63920
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75019
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72443
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 76933
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 76786
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55656
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 60335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73400
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56689
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 82381
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75461
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54927
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 77228
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73032
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56142
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81424
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 76492
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 64163
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72369
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73841
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74725
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57722
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74357
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81351
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 63373
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54806
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80541
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55413
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74504
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81351
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81203
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56264
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 62218
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56325
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57722
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 51160
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73989
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75240
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73621
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 77670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 61428
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 58573
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79510
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74062
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 76418
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53043
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 76124
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72222
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75535
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 71338
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74872
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 52011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 77154
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59363
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79216
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57540
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74504
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 82455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75019
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 62765
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55352
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72958
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53833
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79731
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 67504
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 71486
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75019
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 70299
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81203
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54866
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59363
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56081
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 50856
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 83044
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80688
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 67930
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75093
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57479
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55352
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56750
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55899
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 78406
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59484
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 50674
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55170
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54016
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53226
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79805
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73326
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54866
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79510
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57904
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 51099
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80909
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73768
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 82381
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53287
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 78995
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54259
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 77890
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56689
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 82823
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55049
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75240
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72590
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 82529
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80246
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74209
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 61003
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 58573
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80762
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79952
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 84958
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53469
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 53773
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75093
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75976
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59241
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57844
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55474
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55474
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 58147
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 76639
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 82529
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80320
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 66593
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55474
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74651
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55595
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 83044
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57479
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54562
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59059
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79805
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59180
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73694
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 51099
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74283
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 58998
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73326
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54502
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 82749
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 77375
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 58147
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81940
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74209
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56081
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 72737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 78848
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74062
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55595
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 80762
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 59241
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74872
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54380
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 52679
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57054
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81866
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 61611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81277
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74946
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73105
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 60517
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55292
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56325
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56021
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81792
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 74209
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 84001
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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 sc Si v004 view 756303

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 Si at zero temperature v006 view 54041767
Elastic constants for diamond Si at zero temperature v001 view 15906102453
Elastic constants for fcc Si at zero temperature v006 view 1314521930
Elastic constants for sc Si at zero temperature v006 view 796893912

EquilibriumCrystalStructure__TD_457028483760_001
Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 14360322
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 8512476
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 352673263
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 view 104262763

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 Si v007 view 206731370
Equilibrium zero-temperature lattice constant for diamond Si v007 view 835033748
Equilibrium zero-temperature lattice constant for fcc Si v007 view 927746768
Equilibrium zero-temperature lattice constant for sc Si v007 view 80228382

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 Si v005 view 13751265829

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 38135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 43804
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 39019
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 42037
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 34013
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 43878
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 32507
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 34307
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 31231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 30562
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 30623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 29894
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 33865
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 43951
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 41596
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 31595
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 37399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 38504
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 34528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 40786
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 29833
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 38283
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 33904
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 33865
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 34160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 32761
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 39092
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 34675
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 38945
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 33865
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 36221
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 25762
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 34381
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 28983
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 28010
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 36000
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 37841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 45277
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 26613
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 32871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 29651
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 36957
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 26491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 43804
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 29408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 31474
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 33357
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 40933
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 42774
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 38504
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 34454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 43731
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 43583
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 41375
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 31231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 37399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 43878
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 35788
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 44320
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 28739
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 42994
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 28375
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 37105
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 28922
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 32203
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 38798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 40418
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 42700
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 26127
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 36589
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 37473
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27099
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 35706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27403
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 30866
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29529
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 35191
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 39461
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 30198
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 41080
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 41743
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 39829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 43142
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27889
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 25337
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 39829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 44320
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 26917
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 33792
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 32871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29469
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 26734
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 32750
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 40123
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 34160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27464
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 37620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 33865
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 28557
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29894
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 33718
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 42479
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 24972
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 35338
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 28922
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 39829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 44172
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27220
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 34454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 38577
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 35264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 34602
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29833
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 33571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 31474
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 31656
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29894
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27524
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27524
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 28557
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 30258
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 42332
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 26491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 40933
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 30258
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 37620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 26066
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 38651
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 43510
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 37178
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 26917
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 34970
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 34512
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 37975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 34528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 41803
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29226
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 28253
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 43362
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 34381
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 36821
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 29043
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 30319
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 37031
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 31777
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 40270
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 45424
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 41522
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 41596
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 28557
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 37399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 36369
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 44982
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 39829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 41621
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 34451
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 44982
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 39166
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 30502
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 38283
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 30137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 38504
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 38209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 46602
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 36884
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 32081
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 34937
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 27950
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 39755
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 56689
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 45145
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 46117


Errors

ClusterEnergyAndForces__TD_000043093022_003
Test Error Categories Link to Error page
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

EquilibriumCrystalStructure__TD_457028483760_001

LinearThermalExpansionCoeffCubic__TD_522633393614_002

TriclinicPBCEnergyAndForces__TD_892847239811_003
Test Error Categories Link to Error page
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 other view

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for diamond Si other view

VacancyFormationMigration__TD_554849987965_001
Test Error Categories Link to Error page
Vacancy formation and migration energy for diamond Si other view


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CMakeLists.txt
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MACE_Si_4.0A_L1_32x0e+32x1o_hidden.pt
file.param
kimprovenance.edn
kimspec.edn

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