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

Understand

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.