Understanding the deformability of 2D van der Waals materials from the perspective of chemical bonds
Exceptional room-temperature plastic deformability has been recently uncovered in a series of two-dimensional (2D) van der Waals (vdW) crystals, ad…
Category: Computational methods
Accelerating crystal structure search through active learning with neural networks for rapid relaxations
Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical spa…
Constructing multicomponent cluster expansions with machine-learning and chemical embedding
Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Usi…
Active learning of effective Hamiltonian for super-large-scale atomic structures
The first-principles-based effective Hamiltonian scheme provides one of the most accurate modeling techniques for large-scale structures, especiall…