3 papers
cond-mat.mtrl-sci2026
A probabilistic framework for crystal structure denoising, phase classification, and order parameters
Hyuna Kwon, Babak Sadigh, Sebastien Hamel +3
Atomistic simulations generate large volumes of noisy structural data, yet extracting phase labels and continuous order parameters (OPs) in a robust and general manner remains chal…
cond-mat.mtrl-sci2026
Efficient method for calculation of low-temperature phase boundaries
Lucas Svensson, Babak Sadigh, Christine Wu +1
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential…
cond-mat.mtrl-sci2026
Monte Carlo Simulations of Crystal Defects in Open Ensembles
Flynn Walsh, Babak Sadigh, Joseph T. McKeown +1
Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. Th…