Title
A single sentence description.

Modified StillingerWeber potential (MX2) for monolayer MoS2 by Kurniawan et al. (2022) v000 

Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.

This is a StillingerWeber (SW) parameterization for molybdenum disulfide. The parameters were calibrated to atomic forces from a DFT calculation of a molybdenum disulfide monolayer at 750K, as explained in Wen et al. (2017). Parameters $q_{IJ}$ are set to be zero for all pairwise interactions and $\gamma$ to be the same for all threebody interactions. Additionally, to explore the full parameter space, $p_{IJ}$ are allowed to take any positive real value. This also allows the twobody interaction term to be a continuous function in $p_{IJ}$, which is needed in the information geometry analysis. The relation between $\sigma_{IJ}$ and the equilibrium lattice constants of the system is also eliminated. Further, we don't require $d\phi_2/dr_{r=d}=0$ at the equilibrium bond length $d$, i.e., the atoms are not required to be in a pairwise equilibrium state, which removes the constraint on $B_{IJ}$. Potential fitting was done to minimize the weighted leastsquares loss function. We set the tolerance for the force components corresponding to each atom to be 10\% of the force magnitude acting on the same atom, a reasonable choice of fractional tolerance. We use these values as the nonuniform error bars, i.e., inverse weights, in the loss function. 
Species
The supported atomic species.
 Mo, S 
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.

As with the original model by Wen et al. (2017) (or reference the model), this model is designed for twodimensional (2D) monolayer molybdenum disulfide (MoS2), and is not appropriate for bulk MoS2 or other compounds of Mo and/or S. 
Contributor 
Yonatan Kurniawan 
Maintainer 
Yonatan Kurniawan 
Developer 
Yonatan Kurniawan Cody Petrie Kinamo Williams Mark K. Transtrum Ryan S. Elliott Ellad B. Tadmor Daniel S. Karls Mingjian Wen 
Published on KIM  2022 
How to Cite 
This Model originally published in [12] is archived in OpenKIM [36]. [1] Kurniawan Y, Petrie CL, Williams KJ, Transtrum MK, Tadmor EB, Elliott RS, et al. Bayesian, Frequentist, and Information Geometry approaches to parametric uncertainty quantification of classical empirical interatomic potentials. 2021Dec; Available from: https://arxiv.org/abs/2112.10851v1 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Wen M, Shirodkar SN, Plecháč P, Kaxiras E, Elliott RS, Tadmor EB. A forcematching StillingerWeber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis. Journal of Applied Physics. 2017Dec;122(24):244301. doi:10.1063/1.5007842 [3] Modified StillingerWeber potential (MX2) for monolayer MoS2 by Kurniawan et al. (2022) v000. OpenKIM; 2022. doi:10.25950/328bfabb [4] StillingerWeber Model Driver for Monolayer MX2 systems v001. OpenKIM; 2018. doi:10.25950/7d664757 [5] 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/s1183701101026 [6] 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 
Award Title: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM) Award Number: CMMT1834332 Award URI: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1834332 Funder: National Science Foundation 
Short KIM ID
The unique KIM identifier code.
 MO_677328661525_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 alphanumeric characters (letters and digits) and underscores and must begin with a letter.
 SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 
DOI 
10.25950/328bfabb https://doi.org/10.25950/328bfabb https://search.datacite.org/works/10.25950/328bfabb 
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 SW_MX2__MD_242389978788_001 
Driver  SW_MX2__MD_242389978788_001 
KIM API Version  2.2 
Potential Type  swmx2 
Grade  Name  Category  Brief Description  Full Results  Aux File(s) 

P  vcspeciessupportedasstated  mandatory  The model supports all species it claims to support; see full description. 
Results  Files 
P  vcperiodicitysupport  mandatory  Periodic boundary conditions are handled correctly; see full description. 
Results  Files 
P  vcpermutationsymmetry  mandatory  Total energy and forces are unchanged when swapping atoms of the same species; see full description. 
Results  Files 
A  vcforcesnumericalderivative  consistency  Forces computed by the model agree with numerical derivatives of the energy; see full description. 
Results  Files 
P  vcdimercontinuityc1  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  vcobjectivity  informational  Total energy is unchanged and forces transform correctly under rigidbody translation and rotation; see full description. 
Results  Files 
P  vcinversionsymmetry  informational  Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description. 
Results  Files 
N/A  vcmemoryleak  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  vcthreadsafe  mandatory  The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description. 
Results  Files 
P  vcunitconversion  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 monoatomic bodycentered 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.
This graph shows the cohesive energy versus volumeperatom for the current mode for four monoatomic cubic phases (bodycentered cubic (bcc), facecentered 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.
This bar chart plot shows the monoatomic facecentered 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.
This bar chart plot shows the monoatomic facecentered 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.
This bar chart plot shows the monoatomic facecentered 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.
This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for facecentered 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)This bar chart plot shows the monoatomic facecentered 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)This bar chart plot shows the monoatomic 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.
As with the original model by Wen et al. (2017) (or reference the model), this model is designed for twodimensional (2D) monolayer molybdenum disulfide (MoS2), and is not appropriate for bulk MoS2 or other compounds of Mo and/or S.
Test  Test Results  Link to Test Results page  Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) 

Cohesive energy versus lattice constant curve for bcc Mo v004  view  2138  
Cohesive energy versus lattice constant curve for diamond Mo v004  view  2208  
Cohesive energy versus lattice constant curve for fcc Mo v004  view  2944  
Cohesive energy versus lattice constant curve for sc Mo v004  view  2609 
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 Mo at zero temperature v006  view  7343  
Elastic constants for diamond Mo at zero temperature v001  view  18375  
Elastic constants for fcc Mo at zero temperature v006  view  15227  
Elastic constants for sc Mo at zero temperature v006  view  14014 
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) 

Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Mo v001  view  36131391  
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Mo v001  view  167660190  
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Mo v001  view  163589492  
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Mo v001  view  452418494 
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 zerotemperature lattice constant for bcc Mo v007  view  3727  
Equilibrium zerotemperature lattice constant for diamond Mo v007  view  4734  
Equilibrium zerotemperature lattice constant for fcc Mo v007  view  3764  
Equilibrium zerotemperature lattice constant for sc Mo v007  view  3429 
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 Mo v005  view  65487 
Test  Error Categories  Link to Error page 

Elastic constants for hcp Mo at zero temperature v004  other  view 
Test  Error Categories  Link to Error page 

Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Mo v000  other  view 
Test  Error Categories  Link to Error page 

Equilibrium zerotemperature lattice constant for bcc S v007  other  view 
Equilibrium zerotemperature lattice constant for diamond S v007  other  view 
Equilibrium zerotemperature lattice constant for fcc S v007  other  view 
Equilibrium zerotemperature lattice constant for sc S v007  other  view 
Test  Error Categories  Link to Error page 

Equilibrium lattice constants for hcp S v005  other  view 
Test  Error Categories  Link to Error page 

Linear thermal expansion coefficient of bcc Mo at 293.15 K under a pressure of 0 MPa v001  other  view 
Test  Error Categories  Link to Error page 

Brokenbond fit of highsymmetry surface energies in bcc Mo v004  other  view 
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000.txz  Tar+XZ  Linux and OS X archive 
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000.zip  Zip  Windows archive 
This Model requires a Model Driver. Archives for the Model Driver SW_MX2__MD_242389978788_001 appear below.
SW_MX2__MD_242389978788_001.txz  Tar+XZ  Linux and OS X archive 
SW_MX2__MD_242389978788_001.zip  Zip  Windows archive 