Aitomia

Aitomia is an AI computational chemist: an agentic framework that performs atomistic and quantum chemical simulations from natural-language requests, built heavily on MLatom. You describe the calculation you want (“optimize this molecule with AIQM2”, “calculate the IR spectrum of hexanol”); Aitomia plans the workflow, selects the methods and programs, runs the calculation through MLatom, and summarizes the results.

Jinming Hu, Hassan Nawaz, Yi-Fan Hou, Lijie Chi, Xin-Yu Tong, Yuting Rui, Yuxinxin Chen, Arif Ullah, Pavlo O. Dral. Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations. J. Chem. Theory Comput. 2026. DOI: 10.1021/acs.jctc.6c00591 · Preprint: ChemRxiv · arXiv:2505.08195

Code: https://github.com/dralgroup/aitomia, released under the Apache License 2.0.

Want a polished, ready-to-use experience?

Meet Protomia — an AI research agent for computational chemistry. It’s an online workbench where you can ask questions, run calculations, monitor jobs, inspect results, and turn them into reports and papers, all from your browser with nothing to install. Protomia runs on the Aitomistic Hub and Aitomistic Lab@XMU— the smoothest way to experience AI-driven chemistry, and we’d love for you to try it.

Below are historical videos of Aitomia, which was the first intelligent assistant publicly accessible online on cloud computing platforms for atomistic simulations of broad scope since May 11, 2025 (now superseded by Protomia):

  • Aitomistic Lab@XMU, free for academic users (accessible only if you register with academic email address).
  • Aitomistic Hub, where you can register and try it out for free.

In our demo below, the user prompts our Aitomia on the Aitomistic Hub to calculate the reaction energy and thermodynamics of Diels-Alder reaction for ethene and 1,3-butadiene. Aitomia accomplishes these calculations from scratch, even without the provided initial coordinates of the reactants and products. The time to solution was just 5 min on a single CPU, delivering accurate geometries and energies calculated with our state-of-the-art AIQM2 model. The same exercise took our expert team member to do in 20+ minutes from scratch by setting up manually initial xyz files for all involved species, performing, and analyzing the calculations. The results were the same, but the human cost was much higher.

In the second video example below, the user on Aitomistic Hub asks Aitomia in Chinese what the structure of hexanol is. The Aitomia returns the structure which the user can analyze in the Hub’s GUI. Later, the user asks to calculate the IR spectrum of hexanol, which Aitomia promptly calculates and delivers to the user in the form of a spectrum. Remarkably, the spectrum simulations are not just fast but also rather accurate compared to the experiment due to the state-of-the-art AIQM models.