Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866917342956486656 |
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| author | Hu, Jinming Nawaz, Hassan Hou, Yi-Fan Rui, Yuting Chi, Lijie Chen, Yuxinxin Ullah, Arif Dral, Pavlo O. |
| author_facet | Hu, Jinming Nawaz, Hassan Hou, Yi-Fan Rui, Yuting Chi, Lijie Chen, Yuxinxin Ullah, Arif Dral, Pavlo O. |
| contents | 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. Aitomia was the first intelligent assistant publicly launched on cloud computing platforms for broad-scope atomistic simulations (Aitomistic Lab@XMU at https://atom.xmu.edu.cn and Aitomistic Hub at https://aitomistic.xyz). Aitomia lowers the barrier to performing atomistic simulations, thereby democratizing simulations and accelerating research and development in relevant fields. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2505_08195 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations Hu, Jinming Nawaz, Hassan Hou, Yi-Fan Rui, Yuting Chi, Lijie Chen, Yuxinxin Ullah, Arif Dral, Pavlo O. Computational Physics Artificial Intelligence Machine Learning Multiagent Systems Chemical Physics 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. Aitomia was the first intelligent assistant publicly launched on cloud computing platforms for broad-scope atomistic simulations (Aitomistic Lab@XMU at https://atom.xmu.edu.cn and Aitomistic Hub at https://aitomistic.xyz). Aitomia lowers the barrier to performing atomistic simulations, thereby democratizing simulations and accelerating research and development in relevant fields. |
| title | Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations |
| topic | Computational Physics Artificial Intelligence Machine Learning Multiagent Systems Chemical Physics |
| url | https://arxiv.org/abs/2505.08195 |