An Agentic Orchestration of Atomistic Simulations

Authors:Rahul Somasundaram, Adela Habib, Khanh Dang, Sachin Shivakumar, Ryley G. Hill, Golo Wimmer, Avanish Mishra, Aleksandra Pachalieva, Arthur Lui, Hari Viswanathan, Michael Grosskopf, Saryu Fensin, Russell Bent, Nathan DeBardeleben, Earl Lawrence

Abstract:Atomistic simulations are central to materials design, but their execution involves complex, multi-step workflows that require significant human expertise. Here, we present an agent-based system embedded within the URSA (Universal Research and Scientific Agent) framework that automates the design, execution, and validation of atomistic simulations, demonstrated using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) tool. Our system autonomously selects interatomic potentials, constructs and runs simulations, and performs iterative error recovery within a closed-loop workflow. We evaluate the scientific reliability of the agent by benchmarking its outputs against LAVA, a high-throughput toolkit for LAMMPS and the Vienna Ab initio Simulation Package (VASP) calculations. Our framework reduces manual intervention and trial-and-error, thereby improving the rigor, reproducibility, and scalability of atomistic modeling.

Artificial Intelligence (cs.AI); Materials Science (cond-mat.mtrl-sci)

arXiv:2607.22596 [cs.AI]

(or arXiv:2607.22596v1 [cs.AI] for this version)