用智能体自动完成原子模拟全流程，提升材料设计效率与可靠性
An Agentic Orchestration of Atomistic Simulations
- 构建智能体系统，自动选择势函数、运行模拟并闭环纠错
- 在LAMMPS上实现全流程自动化，结果与LAVA基准一致
- 适合需要高效重复性模拟的材料科研人员
原子级模拟是材料设计的核心，但其执行涉及复杂多步流程，需大量人工经验。本文提出一种嵌入URSA框架的基于智能体的系统，用于自动化设计、执行和验证原子级模拟，以大型原子/分子并行模拟器（LAMMPS）为例。该系统可自主选择势函数、构建并运行模拟，并在闭环流程中实现迭代错误恢复。通过与高通量工具LAVA（包含LAMMPS和维也纳第一性原理模拟包VASP计算）对比评估，验证了该智能体的科学可靠性。该框架显著减少人工干预与试错，提升原子建模的严谨性、可复现性和可扩展性。
原文摘要 · Abstract (English)
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.
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