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Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
arXiv – CS AI|Jinming Hu, Hassan Nawaz, Yi-Fan Hou, Yuting Rui, Lijie Chi, Yuxinxin Chen, Arif Ullah, Pavlo O. Dral|
🤖AI Summary
Aitomia is an AI-powered platform that assists researchers in performing atomistic and quantum chemical simulations through chatbots and AI agents. The platform combines LLM-based technology with the MLatom platform to support both AI-driven and conventional quantum-chemical calculations, democratizing access to complex computational workflows.
Key Takeaways
- →Aitomia is the first publicly launched intelligent assistant for broad-scope atomistic simulations on cloud computing platforms.
- →The platform integrates with widely used quantum chemistry programs like Gaussian, ORCA, PySCF, and xtb for various computational tasks.
- →Multi-agent implementation enables autonomous execution of complex workflows such as reaction enthalpy calculations.
- →The platform aims to lower barriers to atomistic simulations, making them accessible to both experts and non-experts.
- →Aitomia supports tasks ranging from ground-state calculations to geometry optimization, thermochemistry, and spectra simulations.
#ai#simulation#quantum-chemistry#research-platform#automation#scientific-computing#machine-learning#cloud-computing
Read Original →via arXiv – CS AI
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