2 papers
cs.AI2026
An Agentic Orchestration of Atomistic Simulations
Rahul Somasundaram, Adela Habib, Khanh Dang +12
Atomistic simulations are central to materials design, but their execution involves complex, multi-step workflows that require significant human expertise. Here, we present an agen…
cond-mat.mtrl-sci2025
The structure and migration of twin boundaries in tetragonal -Sn: an application of machine learning based interatomic potentials
Ian Chesser, Mashroor Nitol, Esther C. Hessong +7
Although atomistic simulations have contributed significantly to our understanding of twin boundary structure and migration in metals and alloys with hexagonal close packed (HCP) c…