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Simplifying Computational Simulations: Using Large Language Models for Automated Research in Materials Science

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By Ethan Holbrook, Ethan Holbrook Purdue, West Laffayette
| nanohub.org
0 users 0 questions (Ask a question) 0 review(s) (Review this) Abstract In this hands-on workshop, we will explore the transformative role of Large Language Models (LLMs) in computational materials science, emphasizing their integration into the LAMMPS molecular dynamics (MD) simulation framework. We introduce a user-friendly Graphical User Interface (GUI) designed to facilitate LAMMPS simulations that is enhanced with LLM-driven script generation and result querying capabilities.
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