We have developed Aitomia - a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations. This 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 fine-tuned open-source large language models (LLMs), rule-based agents, and a retrieval-augmented generation (RAG) system. Aitomia leverages the versatility of our MLatom ecosystem for AI-enhanced computational chemistry. This intelligent assistant is going to be integrated into the Aitomistic Hub and XACS online computing services, with some functionality already publicly available as described atthis http URL. Aitomia is expected to lower the barrier to performing atomistic simulations, accelerating research and development in the relevant fields.
View on arXiv@article{hu2025_2505.08195,
title={ Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations },
author={ Jinming Hu and Hassan Nawaz and Yuting Rui and Lijie Chi and Arif Ullah and Pavlo O. Dral },
journal={arXiv preprint arXiv:2505.08195},
year={ 2025 }
}