A3ML is dedicated to advancing the understanding of the structure, mechanics, and deformation physics of materials across scales, from the quantum level to the mesoscale. In pursuit of this objective, the research efforts are directed towards:

• Development of predictive models that will guide the design of high-performance materials,

• Multiscale modeling of plastic deformation mechanics in metallic materials (including pure metals, alloys, and high entropy alloys),

• First-principles modeling of crystal defects, including point, line, and interface defects (e.g., vacancies, dislocations, twins, grain boundaries).

A3ML employs a range of computational techniques, including quantum mechanics-based simulations (e.g., Density Functional Theory), atomistic methods (e.g., Molecular Dynamics), and Machine Learning models to tackle these research efforts.