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

• URL: http://arxiv.org/abs/2505.08195v3
• Date: Tue, 22 Jul 2025 01:10:54 GMT
• Title: Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
• Authors: Jinming Hu, Hassan Nawaz, Yuting Rui, Lijie Chi, Arif Ullah, Pavlo O. Dral,
• Abstract summary: Aitomia is a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations.<n>It is equipped with chatbots and AI agents to help experts and guide non-experts in setting up and running atomistic simulations.<n>Aitomia is expected to lower the barrier to performing atomistic simulations, thereby democratizing simulations and accelerating research and development in relevant fields.
• Score: 2.547250631115307
• License: http://creativecommons.org/licenses/by/4.0/
• 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, monitoring their computational status, analyzing simulation results, and summarizing them for the user in both textual and graphical forms. We achieve these goals by exploiting large language models that leverage the versatility of our MLatom ecosystem, supporting AI-enhanced computational chemistry tasks ranging from ground-state to excited-state calculations, including geometry optimizations, thermochemistry, and spectral calculations. The multi-agent implementation enables autonomous executions of the complex computational workflows, such as the computation of the reaction enthalpies. 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). It may also be deployed locally as described at http://mlatom.com/aitomia. Aitomia is expected to lower the barrier to performing atomistic simulations, thereby democratizing simulations and accelerating research and development in relevant fields.

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