An Agentic Orchestration of Atomistic Simulations
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...
| Authors | Rahul Somasundaram, Adela Habib, Khanh Dang et al. |
|---|---|
| Primary category | cs.AI |
| Published | 12 June 2026 |
| Last updated at source | 12 June 2026 |
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