Chimes force
WebOct 22, 2024 · The initial motivation behind the ChIMES force field was to apply force matching to generate a force-field to model reactivity in water in which the thermodynamic conditions were extreme . The original method used a pairwise interactions in conjunction with an over coordination term. Future iterations, however, would focus on a pairwise ... WebDec 8, 2016 · Overall, our force-matching approach presents a relatively simple way to create classical reactive force fields for a single thermodynamic state point that largely retains the accuracy of DFT while having the potential to access experimental time and length scales. Authors: Koziol, Lucas [1]; Fried, Laurence E. [2]; Goldman, Nir [2]
Chimes force
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WebOct 7, 2024 · Machine learned reactive force fields based on polynomial expansions have been shown to be highly effective for describing simulations involving reactive materials. Nevertheless, the highly flexible nature of these models can give rise to a large number of candidate parameters for complicated systems. WebApr 15, 2024 · ChIMES: A Force Matched Potential with Explicit Three-body Interactions for Molten Carbon Article Nov 2024 Rebecca K. Lindsey Laurence E. Fried Nir Goldman View Show abstract Size-Dependent...
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WebThe Chebyshev Interaction Model for Efficient Simulation (ChIMES) is a machine-learned (ML) interatomic potential (IAP) and development framework targeting chemistry in condensed phase systems. ... ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon, J. Chem. Theory Comput., 13 6222 – 6229 (2024). … WebApplication of the chimes force field to nonreactive molecular systems: Water at ambient conditions. RK Lindsey, LE Fried, N Goldman. Journal of chemical theory and computation 15 (1), 436-447, 2024. 24: 2024: Active learning for robust, high-complexity reactive atomistic simulations.
WebAug 3, 2024 · We describe the development of a reactive force field for C/O systems under extreme temperatures and pressures, based on the many-body Chebyshev Interaction …
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