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physics.comp-ph2026
Learning Interatomic Force Coefficients from X-ray Thermal Diffuse Scattering Data
Klara Suchan, Shaswat Mohanty, Hanfeng Zhai +1
We present a fully automated framework for extracting interatomic force constants (IFCs) directly from X-ray thermal diffuse scattering (TDS) data. By formulating scattering intens…
cond-mat.soft2026
From Connectivity to Rupture: A Coarse-Grained Stochastic Network Dynamics Approach to Polymer Network Mechanics
Shaswat Mohanty, Wei Cai
We introduce a coarse-grained stochastic network dynamics (CGSND) framework for modeling deformation and rupture in polymer networks. The method replaces explicit molecular dynamic…