{"contributor-id" "95bce40c-cc5b-4084-a84c-dbdf7b686653"
 "description" "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."
 "developer" ["95bce40c-cc5b-4084-a84c-dbdf7b686653"
              "b50001b4-91e9-4774-a775-674705395623"
              "d81cbb3d-b296-4d64-b079-08580a25f3f5"
              "cbf66505-e86c-4f4d-8577-55c25b652841"
              "b645a915-d1fa-4155-a3da-65469f990011"
              "360c0aed-48ce-45f6-ba13-337f12a531e8"
              "4d62befd-21c4-42b8-a472-86132e6591f3"
              "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"]
 "disclaimer" "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."
 "doi" "10.25950/328bfabb"
 "domain" "openkim.org"
 "executables" []
 "extended-id" "SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000"
 "funding" [{"award-number" "CMMT-1834332"
             "award-title" "Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)"
             "award-uri" "https://www.nsf.gov/awardsearch/showAward?AWD_ID=1834332"
             "funder-identifier" "https://doi.org/10.13039/100000001"
             "funder-identifier-type" "Crossref Funder ID"
             "funder-name" "National Science Foundation"
             "scheme-uri" "http://doi.org/"}]
 "kim-api-version" "2.2"
 "maintainer-id" "95bce40c-cc5b-4084-a84c-dbdf7b686653"
 "model-driver" "SW_MX2__MD_242389978788_001"
 "potential-type" "swmx2"
 "publication-year" "2022"
 "source-citations" [{"author" "Kurniawan, Yonatan and Petrie, Cody L. and Williams, Kinamo J. and Transtrum, Mark K. and Tadmor, Ellad B. and Elliott, Ryan S. and Karls, Daniel S. and Wen, Mingjian"
                      "month" "Dec"
                      "recordkey" "MO_677328661525_000a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "Bayesian, Frequentist, and Information Geometry approaches to parametric uncertainty quantification of classical empirical interatomic potentials"
                      "url" "https://arxiv.org/abs/2112.10851v1"
                      "year" "2021"}
                     {"author" "Wen, Mingjian and Shirodkar, Sharmila N. and Plech{\\'a}{\\v c}, Petr and Kaxiras, Efthimios and Elliott, Ryan S. and Tadmor, Ellad B."
                      "doi" "10.1063/1.5007842"
                      "journal" "Journal of Applied Physics"
                      "month" "Dec"
                      "number" "24"
                      "pages" "244301"
                      "recordkey" "MO_677328661525_000b"
                      "recordtype" "article"
                      "title" "A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis"
                      "volume" "122"
                      "year" "2017"}]
 "species" ["Mo" "S"]
 "title" "Modified Stillinger-Weber potential (MX2) for monolayer MoS2 by Kurniawan et al. (2022) v000"}