1 citations · 1 across the 1 of their papers we have counts for
4 papers
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…
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…
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…
Grand canonical generative diffusion model for crystalline phases and grain boundaries
Bo Lei, Enze Chen, Hyuna Kwon +5
The diffusion model has emerged as a powerful tool for generating atomic structures for materials science. This work calls attention to the deficiency of current particle-based dif…