Laboratory of Atomistic Materials Design and Transformations (AMDT Lab) develops and applies advanced computational methods to investigate the structure, properties, and transformations of materials at the atomic scale. Its core expertise includes first-principles calculations based on density functional theory, molecular dynamics simulations, machine-learning interatomic potentials, and multiscale modeling.

The laboratory studies crystal nucleation and growth, phase transformations, surfaces, interfaces, and defects, as well as emerging carbon-based and low-dimensional materials. Particular emphasis is placed on diamond and related carbon structures, superhard materials, predictive materials design, and the use of artificial-intelligence methods to discover new compounds and functional structures.