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arXiv · 2505.08195

Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations

Jinming Hu·Hassan Nawaz·Yi-Fan Hou·Yuting Rui·Lijie Chi·Yuxinxin Chen·Arif Ullah·Pavlo O. Dral
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Abstract

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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Jinming Hu, Hassan Nawaz, Yi-Fan Hou, Yuting Rui, Lijie Chi, Yuxinxin Chen, Arif Ullah, Pavlo O. Dral. 2025-05-13. Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations. https://doi.org/10.1021/acs.jctc.6c00591

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