4 papers
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…
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…
Large Deviations of First Passage Times of Branching Random Walks in : Asymptotics and Algorithms
Jose Blanchet, Wei Cai, Shaswat Mohanty +1
We investigate the large deviation probabilities of first passage times (FPT) of discrete-time supercritical non-lattice branching random walks (BRWs) in where $d\ge…
Generalizability of Graph Neural Network Force Fields for Predicting Solid-State Properties
Shaswat Mohanty, Yifan Wang, Wei Cai
Machine-learned force fields (MLFFs) promise to offer a computationally efficient alternative to ab initio simulations for complex molecular systems. However, ensuring their genera…