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

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 the atomistic simulations, monitoring their computation status, analyzing the simulation results, and summarizing them for the user in text and graphical forms. We achieve these goals by exploiting open-source LLMs (LLMs, original and fine-tuned), rule-based agents, and a retrieval-augmented generation (RAG) system. Aitomia leverages the versatility of our MLatom ecosystem, supporting AI-enhanced computational chemistry tasks ranging from ground- to excited-state calculations such as geometry optimizations, thermochemistry, and spectra calculations. Aitomia is the first intelligent assistant publicly accessible online on a cloud computing platform for atomistic simulations of broad scope (Aitomistic Hub at https://aitomistic.xyz), while it may also be deployed locally as described at http://mlatom.com/aitomia. Aitomia is expected to lower the barrier to performing atomistic simulations, democratizing simulations, and accelerating research and development in the relevant fields.