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

TL;DR

Aitomia is an AI-powered platform that simplifies atomistic and quantum chemical simulations by providing intelligent assistance, automating workflows, and integrating multiple computational methods to make advanced simulations accessible to both experts and non-experts.

Contribution

This paper introduces Aitomia, the first publicly launched intelligent assistant for broad-scope atomistic simulations on cloud platforms, integrating AI agents with multiple quantum chemistry tools.

Findings

Supports a wide range of quantum chemical methods including DFT and semiempirical calculations.

Enables autonomous execution of complex workflows like reaction enthalpy calculations.

Reduces barriers to atomistic simulations, democratizing access and accelerating research.

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.