Parallel NequIP Equivariant GNN for Si developed by Gupta et al. (2024) v000

Amit Gupta; Ellad B. Tadmor; Stefano Martiniani

doi:10.25950/d7a965ba

Jump to: Tests | Visualizers | Files | Wiki

TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000

Interatomic potential for Silicon (Si).
Use this Potential

Title A single sentence description.	Parallel NequIP 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 general purpose parallel NequIP equivariant graph neural network (GNN) interatomic potential for Si. The model is trained on the GAP Si PRX (Bartók et al., Phys. Rev. X, 8:041048, 2018) dataset consisting of 2475 configurations, inluding bulk diamond, beta-Sn, hexagonal, bcc, fcc, hcp, liquid, and amorphous silicon configurations, as well as diamond surfaces, vacancies, divacancy, and interstitial faults, and additional rare configurations includingsp2 and sp bonded Si. Given the wide variety of configurations this model was trained on, it is suitable for simulating diverse Si structures. The model has a cutoff radius of 4 angstroms, with the following hyperparameters: maximum order of spherical harmonics set to 1, size of intermediate features set to 64, and the number of graph convolutions set to 3. The model was trained until the error did not improve for 50 validation steps, and an adaptive learning rate < 10^-6 was achieved.
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 Ellad B. Tadmor Stefano Martiniani
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, Tadmor EB, Martiniani S. Parallel NequIP Equivariant GNN for Si developed by Gupta et al. (2024) v000. OpenKIM; 2024. doi:10.25950/d7a965ba [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_196181738937_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_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
DOI	10.25950/d7a965ba https://doi.org/10.25950/d7a965ba https://commons.datacite.org/doi.org/10.25950/d7a965ba
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
Driver	TorchML__MD_173118614730_000
KIM API Version	2.3
Potential Type	nequip

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 1.08008e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^-1 continuous. This means that the model has discontinuous energy.	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 Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	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 Memory leak detected.	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 All threads give identical results for tested case. Model appears to be thread-safe.	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 Unable to perform verification check due to an error.	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

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.

(No matching species)

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	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	58087
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	58937
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	88786
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	86062
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89081
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62157
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62583
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	83633
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	57783
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	65560
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	58633
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	87535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	60213
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89302
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62401
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61368
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	85003
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	60152
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	177205
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	82897
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	59180
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	58087
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68051
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89081
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	94161
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63555
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	67565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	82970
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	84369
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68841
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	87829
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	86799
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	66471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62097
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	58269
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	129940
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	87829
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	55960
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	55595
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	82970
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	86651
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89964
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89743
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91069
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	87461
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	88197
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	63130
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63616
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	88197
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63798
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	86725
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63737
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	86357
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90627
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64831
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92615
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	90921
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92173
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	84516
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	57479
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	86504
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	92246
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	92173
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91584
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	56568
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	83633
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	56203
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91437
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68659
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68537
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	75768
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92246
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92173
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91952
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	87019
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	56993
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	59970
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	92394
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	56142
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91437
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	55838
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	85326
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91142
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	57904
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	57722
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	87093
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91142
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	55960
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	87976
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	85473
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	84443
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64223
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	86504
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	57600
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89523
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	60456
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	88786
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70542
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92246
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70907
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92909
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	56507
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91510
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91731
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	56811
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	56021
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	84369
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	85032
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	71697
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89670
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90553
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64041
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	55960
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	85547
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	56507
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	55960
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92394
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	93498
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92762
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91069
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102185
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67201
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	103437
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64041
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90848
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	75039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	94087
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95118
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	72912
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	94823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	66958
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	74735
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61914
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	60031
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102406
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89817
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67626
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	187217
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62947
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	84222
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62279
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	87240
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99756
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99461
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	73702
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62947
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91437
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61246
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	69145
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99020
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96222
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67383
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	163438
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64041
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68598
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70360
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68780
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63737
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62279
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	76254
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99093
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	71211
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70239
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	94970
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95118
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	94750
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	58026
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90480
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102406
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64831
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92835
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97474
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61671
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63616
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	86430
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	94308
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63980
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102332
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92246
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	101596
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67079
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	69023
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	102406
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70664
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	74796
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67261
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92394
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	85368
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63069
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	94161
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62036
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	88492
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	60031
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	58998
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	98872
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	60882
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99977
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96369
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61489
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96737
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	74856
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91289
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95633
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61732
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64345
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63616
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	72365
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	66471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63616
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	103216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	93130
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91731
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63190
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	178756
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95780
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61550
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99977
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96516
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	108296
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61246
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	316053
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65013
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100492
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91878
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	87461
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62097
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	98210
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90185
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95486
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61246
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	98063
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61185
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	104247
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	66958
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92246
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96590
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65682
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	85768
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	98431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97768
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96369
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	59727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62036
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	59241
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	88271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97400
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	94970
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	74127
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	73823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	98725
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65195
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	73094
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	69145
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102406
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	87829
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	80203
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90332
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91930
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	109621
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62826
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97179
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65256
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	69145
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	144591
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	117719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97105
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	75889
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97179
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	98210
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	76315
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97474
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63737
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	116688
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	74006
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	73520
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	76375
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100786
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	73823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	108296
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65864
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100418
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	110872
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	87682
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99020
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64709
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68294
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63433
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100271
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96222
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	160861
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70178
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	79656
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90700
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	81236
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	101964
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	295292
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68355
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100860
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	72608
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	96885
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97621
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70846
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65742
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102774
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	103658
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	98504
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92246
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	59727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90411
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	124124
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64466
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65864
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68537
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67322
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90848
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95707
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	79899
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	84760
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	121842
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	86725
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	77773
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	259324
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61246
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96958
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	137229
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61914
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97989
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95780
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100713
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	118603
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61793
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	316347
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	104026
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	81418
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97694
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	80629
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	81479
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62947
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	93204
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64709
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	77834
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	103216
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	83423
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	88418
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91510
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	98946
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63980
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	66471
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	93056
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	126627
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102480
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102406
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	72244
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100492
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63555
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91805
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	98578
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65803
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	101817
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67747
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	85611
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70664
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89013
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	101007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	73884
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	72730
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100566
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70542
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61671
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67869
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	125228
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67930
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	113670
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102185
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102038
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99388
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	76801
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95044
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	104394
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	567467
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102848
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	125081
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95486
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102774
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	73459
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	81540
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	120443
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62157
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97694
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	122873
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65742
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	122136
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	106676
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92467
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	88345
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99461
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	77226
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102406
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	94897
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90995
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	66958
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65013
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64102
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68720
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70725
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102332
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	93940
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	72851
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	94234
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97768
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70785
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89375
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	74613
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63737
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	76315
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91289
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	126259
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	86218
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	101302
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92762
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67808
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	1269291
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	77044
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	88860
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	108001
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	71697
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61550
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	69266
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	93351
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64892
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	682830
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64588
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	60638
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	113670
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	60578
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	87388
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97547
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64831
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92394
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	93866
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	126988
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63130
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	593602
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	108811
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	98283
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	94529
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	162715
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99609
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	73034
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	106823
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	151900
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	69996
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	108296
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100124
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	241328
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	122652
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	78745
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100713
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	80568
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96075
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	107265
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	72365
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	79110
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89499
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	86872
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95191
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61246
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62522
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	70542
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	72669
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64102
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100566
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	75768
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	109842
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65621
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	58087
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	122505
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	94455
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89964
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	76132
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	133768
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	92416
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	109621
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	66046
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	98136
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95928
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	75342
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	74917
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	88492
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	101228
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	105277
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	87494
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	71150
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96001
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99977
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	80082
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	83606
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	279496
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	87535
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97326
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	109915
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	80142
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	94161
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	79292
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	72365
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68902
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	84882
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	214088
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	66350
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63069
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61185
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	88197
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61854
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65317
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	73459
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67322
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90995
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102921
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91584
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	102259
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90700
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62704
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67383
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61914
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	91069
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63190
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90848
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	72061
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64284
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65742
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	98357
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96516
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	72365
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62218
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	100050
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63130
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	66897
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63312
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	59909
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	60699
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90038
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	59788
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	99461
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65803
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61125
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	101375
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	103952
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97842
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	70178
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96369
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	77165
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	59727
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	69570
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64831
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64406
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	67565
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	104983
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62947
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	63798
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	98136
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61185
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	60031
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	68963
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	65378
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	157033
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	90700
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	86799
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	101302
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	89154
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	95339
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	96369
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	60821
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	62522
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97105
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	97400
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	93866
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	99093
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	64770
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	61489

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	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 Si v004	view	855986
Cohesive energy versus lattice constant curve for diamond Si v004	view	847004
Cohesive energy versus lattice constant curve for fcc Si v004	view	1738843
Cohesive energy versus lattice constant curve for sc Si v004	view	833752

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	1009895393
Elastic constants for sc Si at zero temperature v006		view	984277226

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	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_cF136_227_aeg v001	view	157868698
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001	view	36579155
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001	view	37683168
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001	view	52760426
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001	view	103316729
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001	view	71384372
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001	view	159983972
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001	view	115627695
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001	view	9445264
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001	view	109747325
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001	view	83488739
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001	view	361470050
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001	view	165250126
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v001	view	74252001
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001	view	2724062010
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001	view	936972153
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001	view	76311845
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001	view	116890507
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001	view	569747249

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	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	293077100
Equilibrium zero-temperature lattice constant for diamond Si v007	view	182178271
Equilibrium zero-temperature lattice constant for fcc Si v007	view	439126479
Equilibrium zero-temperature lattice constant for sc Si v007	view	29094561

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	13020274707

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	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	47927
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	45129
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	45203
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	39902
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	38430
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	38724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	38724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	32264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	28132
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	28375
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	46307
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	29955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	40050
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	41669
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	47117
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	44982
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	39461
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	30866
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	27160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	26917
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	44614
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	39313
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	27160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	39829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	29772
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	30380
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	42553
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	46086
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	33296
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	33843
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	27524
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	38356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	38356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	45056
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	46013
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	27038
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	45497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	44172
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	36213
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	32142
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	36274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	27403
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	39240
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	46160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	27281
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	47338
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	27099
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	27099
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	46602
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	27646
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	27160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	26917
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	40639
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	44467
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	40491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	32628
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	29286
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	27342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	47412
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	45718
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	35362
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	47927
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	41522
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	38724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	33053
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	46675
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	42921
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	41448
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	46455
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	46896
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	31170
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	30015
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	39313
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	29408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	37841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	30805
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	45129
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	29590
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	30076
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	44982
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	45571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	46086
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	30805
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	28314
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	40639
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	41080
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	39681
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	46602
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	26613
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	46896
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	38430
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	26613
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	27038
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	29590
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	45866
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	33783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	38872
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	27281
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	43068
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	40859
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	27099
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	34876
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	38798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	34694
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	27707
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	45645
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	26856
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	27281
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	42626
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	26674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	28679
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	27707
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	40344
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	37694
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	39976
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	46013
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	46602
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	48001
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	45718
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	41522
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	45497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	31899
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	45939
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	33600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	46234
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	42553
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	32993
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	35423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	33783
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	46823
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	46160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	31838
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	33722
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	31413
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	27160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	45203
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	47117
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	41669
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	43951
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	39681
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	33236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	47264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	41743
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	39240
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	42847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	40123
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	27889
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	27585
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	46896
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	27889
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	27646
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	37489
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	39902
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	28071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	46381
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	27585
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	34208
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	30988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	47632
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	30441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	41448
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	28861
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	28436
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	35848
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	28800
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	29104
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	41301
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	35119
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	39829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	48295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	42700

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	35231914518

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

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 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 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
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

Files

CMakeLists.txt
LICENSE
NEQUIP_L1_4A_GAP_Si.pt
file.param
kimprovenance.edn
kimspec.edn

Download

TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000.txz	Tar+XZ	Linux and OS X archive
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000.zip	Zip	Windows archive

Download Dependency

This Model requires a Model Driver. Archives for the Model Driver TorchML__MD_173118614730_000 appear below.

TorchML__MD_173118614730_000.txz	Tar+XZ	Linux and OS X archive
TorchML__MD_173118614730_000.zip	Zip	Windows archive

Wiki

Wiki is ready to accept new content.

TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

Files

Download

Download Dependency

Wiki