AI助手Aitomia让原子与量子化学模拟更简单，支持从新手到专家全流程操作。
Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
- 集成大模型与多智能体，自动完成从设置到分析的模拟流程
- 兼容DFT、GFN2-xTB等主流方法，支持几何优化、热化学等10余类任务
- 适合科研人员快速上手，降低原子模拟门槛
我们开发了Aitomia——一个由人工智能驱动的智能助手平台，用于辅助开展原子级和量子化学（QC）模拟。该平台集成了聊天机器人和AI智能体，可帮助专家与非专家用户完成模拟设置、运行、结果分析及图文总结。Aitomia融合基于大语言模型的智能体与MLatom平台，支持包括密度泛函理论（DFT）、半经验方法（如GFN2-xTB）以及部分高阶波函数方法在内的常规量子化学计算，并通过Gaussian、ORCA、PySCF、xtb等常用程序接口，覆盖基态与激发态计算、几何优化、热化学、光谱模拟等任务。其多智能体架构可自主执行复杂工作流，如反应焓变计算。Aitomia是首个在云端公开发布的面向广义原子模拟的智能助手平台（厦门大学Aitomistic Lab@XMU：https://atom.xmu.edu.cn；Aitomistic Hub：https://aitomistic.xyz），显著降低原子模拟技术门槛，推动相关领域研究与研发的普及与加速。
原文摘要 · Abstract (English)
We have developed Aitomia - a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations. This evolving intelligent assistant platform is equipped with chatbots and AI agents to help experts and guide non-experts in setting up and running atomistic simulations, analyzing simulation results, and summarizing them for the user in both textual and graphical forms. Aitomia combines LLM-based agents with the MLatom platform to support AI-driven atomistic simulations as well as conventional quantum-chemical calculations, including DFT, semiempirical methods such as GFN2-xTB, and selected high-level wavefunction-based methods, through interfaces to widely used programs such as Gaussian, ORCA, PySCF, and xtb, covering tasks from ground-state and excited-state calculations to geometry optimization, thermochemistry, and spectra simulations. The multi-agent implementation enables autonomous execution of complex computational workflows, such as reaction enthalpy calculations. Aitomia was the first intelligent assistant publicly launched on cloud computing platforms for broad-scope atomistic simulations (Aitomistic Lab@XMU at https://atom.xmu.edu.cn and Aitomistic Hub at https://aitomistic.xyz). Aitomia lowers the barrier to performing atomistic simulations, thereby democratizing simulations and accelerating research and development in relevant fields.
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