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SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004

Title
A single sentence description.
Stillinger-Weber potential for Si optimized for silicene developed by Zhang et al. (2014); Parameterization 'Optimized SW1' v004
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.
This is a Stillinger-Weber (SW) paramaterization for Si optimized the reproduce properties of silicene (2D monolayer Si) developed by Zhang et al. (2014). The authors provide two parameter sets in the paper. This parameterization corresponds to the parameter set referred to as 'Optimized SW1'.
Species
The supported atomic species.
Si
Disclaimer
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
This potential is designed to reproduce the properties of silicene (2D monolayer Si), not bulk Si.
Contributor amit
Maintainer amit
Author Amit K Singh
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Stillinger FH, Weber TA (1985) Computer simulation of local order in condensed phases of silicon. Physical Review B 31(8):5262–5271. doi:10.1103/PhysRevB.31.5262

Zhang X, et al. (2014) Thermal conductivity of silicene calculated using an optimized Stillinger–Weber potential. Physical Review B 89(5):054310. doi:10.1103/PhysRevB.89.054310

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_800412945727_004
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004
DOI 10.25950/d443898a
https://doi.org/10.25950/d443898a
https://search.datacite.org/works/10.25950/d443898a
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Parameterized Model using Model Driver SW__MD_335816936951_004
DriverSW__MD_335816936951_004
KIM API Version2.0
Previous Version SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_003

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
P vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
P vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
Results Files
P vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
Results Files

Visualizers (in-page)


BCC Lattice Constant

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

Species: Si

Click on any thumbnail to get a full size image.



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

Click on any thumbnail to get a full size image.



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

Click on any thumbnail to get a full size image.



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

Click on any thumbnail to get a full size image.



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

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Si



Tests

ClusterEnergyAndForces__TD_000043093022_002
Given an xyz file corresponding to a finite cluster of atoms of like species, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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)
ClusterEnergyAndForces_3atom_Si__TE_002471259796_002 view 440
ClusterEnergyAndForces_3atom_Si__TE_003643308767_002 view 403
ClusterEnergyAndForces_3atom_Si__TE_020865377514_002 view 513
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ClusterEnergyAndForces_3atom_Si__TE_031086338232_002 view 660
ClusterEnergyAndForces_3atom_Si__TE_035980411356_002 view 806
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ClusterEnergyAndForces_3atom_Si__TE_148024400299_002 view 623
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ClusterEnergyAndForces_3atom_Si__TE_163807559834_002 view 403
ClusterEnergyAndForces_3atom_Si__TE_174464266362_002 view 440
ClusterEnergyAndForces_3atom_Si__TE_201026773639_002 view 513
ClusterEnergyAndForces_3atom_Si__TE_201780615933_002 view 330
ClusterEnergyAndForces_3atom_Si__TE_208571514677_002 view 476
ClusterEnergyAndForces_3atom_Si__TE_210566963632_002 view 513
ClusterEnergyAndForces_3atom_Si__TE_210985104651_002 view 770
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ClusterEnergyAndForces_3atom_Si__TE_234587886945_002 view 660
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ClusterEnergyAndForces_3atom_Si__TE_241393284053_002 view 550
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ClusterEnergyAndForces_3atom_Si__TE_247801781747_002 view 403
ClusterEnergyAndForces_3atom_Si__TE_252106257831_002 view 733
ClusterEnergyAndForces_3atom_Si__TE_267684915227_002 view 696
ClusterEnergyAndForces_3atom_Si__TE_274732072965_002 view 403
ClusterEnergyAndForces_3atom_Si__TE_275564477441_002 view 733
ClusterEnergyAndForces_3atom_Si__TE_282380686272_002 view 660
ClusterEnergyAndForces_3atom_Si__TE_287178825254_002 view 476
ClusterEnergyAndForces_3atom_Si__TE_295449890799_002 view 586
ClusterEnergyAndForces_3atom_Si__TE_305297330629_002 view 696
ClusterEnergyAndForces_3atom_Si__TE_306925050125_002 view 513
ClusterEnergyAndForces_3atom_Si__TE_310107891126_002 view 623
ClusterEnergyAndForces_3atom_Si__TE_318143445214_002 view 403
ClusterEnergyAndForces_3atom_Si__TE_349779986007_002 view 586
ClusterEnergyAndForces_3atom_Si__TE_353067861102_002 view 733
ClusterEnergyAndForces_3atom_Si__TE_359762488100_002 view 476
ClusterEnergyAndForces_3atom_Si__TE_364962991962_002 view 623
ClusterEnergyAndForces_3atom_Si__TE_366826488341_002 view 476
ClusterEnergyAndForces_3atom_Si__TE_367489772088_002 view 550
ClusterEnergyAndForces_3atom_Si__TE_372379074977_002 view 440
ClusterEnergyAndForces_3atom_Si__TE_373479556931_002 view 440
ClusterEnergyAndForces_3atom_Si__TE_384946176029_002 view 586
ClusterEnergyAndForces_3atom_Si__TE_389027970558_002 view 550
ClusterEnergyAndForces_3atom_Si__TE_396901756709_002 view 330
ClusterEnergyAndForces_3atom_Si__TE_401987354457_002 view 513
ClusterEnergyAndForces_3atom_Si__TE_402163287811_002 view 550
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ClusterEnergyAndForces_3atom_Si__TE_428474719835_002 view 513
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ClusterEnergyAndForces_3atom_Si__TE_449294764291_002 view 660
ClusterEnergyAndForces_3atom_Si__TE_449450027872_002 view 513
ClusterEnergyAndForces_3atom_Si__TE_455598598557_002 view 293
ClusterEnergyAndForces_3atom_Si__TE_456277203492_002 view 660
ClusterEnergyAndForces_3atom_Si__TE_463637601799_002 view 843
ClusterEnergyAndForces_3atom_Si__TE_469574773436_002 view 586
ClusterEnergyAndForces_3atom_Si__TE_476345637568_002 view 550
ClusterEnergyAndForces_3atom_Si__TE_477834775800_002 view 696
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ClusterEnergyAndForces_3atom_Si__TE_484572157488_002 view 403
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ClusterEnergyAndForces_3atom_Si__TE_497517655834_002 view 513
ClusterEnergyAndForces_3atom_Si__TE_504174941919_002 view 403
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ClusterEnergyAndForces_3atom_Si__TE_520221690889_002 view 476
ClusterEnergyAndForces_3atom_Si__TE_525040319433_002 view 696
ClusterEnergyAndForces_3atom_Si__TE_528551716137_002 view 440
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ClusterEnergyAndForces_3atom_Si__TE_586080358170_002 view 660
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ClusterEnergyAndForces_3atom_Si__TE_632487195837_002 view 367
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ClusterEnergyAndForces_3atom_Si__TE_654969004287_002 view 696
ClusterEnergyAndForces_3atom_Si__TE_657440264083_002 view 843
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ClusterEnergyAndForces_3atom_Si__TE_682052815649_002 view 586
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ClusterEnergyAndForces_3atom_Si__TE_698014544181_002 view 770
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ClusterEnergyAndForces_3atom_Si__TE_703475516150_002 view 586
ClusterEnergyAndForces_3atom_Si__TE_709346698461_002 view 513
ClusterEnergyAndForces_3atom_Si__TE_710848114317_002 view 586
ClusterEnergyAndForces_3atom_Si__TE_726914878806_002 view 660
ClusterEnergyAndForces_3atom_Si__TE_729116446677_002 view 440
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ClusterEnergyAndForces_3atom_Si__TE_891613298510_002 view 586
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ClusterEnergyAndForces_4atom_Si__TE_082718577274_002 view 586
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