发表机构
Los Alamos National Laboratory（洛斯阿拉莫斯国家实验室）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
研究针对原子模拟执行流程复杂需专业知识的问题，提出嵌入URSA框架的基于代理系统，利用LAMMPS工具自动化模拟流程，能自主选势、构建运行模拟及错误恢复，经评估提高了原子建模的多方面性能。
AI 中文摘要
原子模拟是材料设计的核心，但执行涉及复杂多步骤工作流程，需要大量专业知识。本文提出一个嵌入URSA框架的基于代理的系统，使用大规模原子/分子大规模并行模拟器（LAMMPS）工具实现原子模拟的设计、执行和验证自动化。该系统能自主选择原子间势、构建并运行模拟，在闭环工作流程中进行迭代错误恢复。通过与LAVA基准测试评估代理的科学可靠性。此框架减少人工干预和试错，提高了原子建模的严谨性、可重复性和可扩展性。
英文摘要
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.
Comments19 pages, 9 figures
