2 papers
cond-mat.mtrl-sci2020
Reconstruction of the interatomic forces from dynamic Scanning Transmission Electron Microscopy data
M. Chakraborty, M. Ziatdinov, O. Dyck +3
We explore the possibility for the reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy da…
physics.chem-ph2018
Encoding and Selecting Coarse-Grain Mapping Operators with Hierarchical Graphs
Maghesree Chakraborty, Chenliang Xu, Andrew D. White
Coarse grain (CG) molecular dynamics (MD) can simulate systems inaccessible to fine grain (FG) MD simulations. A CG simulation decreases the degrees of freedom by mapping atoms fro…