2 papers
cond-mat.mtrl-sci2026
An Investigation in the Kinetic Persistence of TiO Polymorphs using Machine Learning Driven Pathfinding in Crystal Configuration Space
Max C. Gallant, David Mrdjenovich, Kristin A. Persson
As the number of theoretically predicted materials continues to grow, it becomes increasingly important to assess not only their thermodynamic stability but also their kinetic viab…
cond-mat.mtrl-sci2022
A General Lattice and Basis Formalism Enabling Efficient and Discretized Exploration of Crystallographic Phase Space
David Mrdjenovich, Kristin Persson
Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase pr…