SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
| Title
A single sentence description.
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Modified Stillinger-Weber 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, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
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This is a Stillinger-Weber (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 pair-wise interactions and $\gamma$ to be the same for all three-body interactions. Additionally, to explore the full parameter space, $p_{IJ}$ are allowed to take any positive real value. This also allows the two-body 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 pair-wise equilibrium state, which removes the constraint on $B_{IJ}$. Potential fitting was done to minimize the weighted least-squares 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 non-uniform 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.
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As with the original model by Wen et al. (2017) (or reference the model), this model is designed for two-dimensional (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 [1-2] is archived in OpenKIM [3-6]. [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 force-matching Stillinger-Weber 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] Kurniawan Y, Petrie C, Williams K, Transtrum MK, Elliott RS, Tadmor EB, et al. Modified Stillinger-Weber potential (MX2) for monolayer MoS2 by Kurniawan et al. (2022) v000. OpenKIM; 2022. doi:10.25950/328bfabb [4] Wen M, Tadmor EB, Elliott RS, Shirodkar SN, Plechac P, Kaxiras E. Stillinger-Weber 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/s11837-011-0102-6 [6] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding |
Award Title: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM) Award Number: CMMT-1834332 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 alpha-numeric 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://commons.datacite.org/doi.org/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 | 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 |
| N/A | 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 |
| P | vc-unit-conversion | mandatory | The model is able to correctly convert its energy and/or forces to different unit sets; see full description. |
Results | Files |
| P | vc-contributing-atom-energy | informational | other |
Results | Files |
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.
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.
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.
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.
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.
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.
Cubic Crystal Basic Properties Table
Species: MoSpecies: S
This Model requires a Model Driver. Click below for the Model Driver SW_MX2__MD_242389978788_001 archive.