Large Language model demonstration for LAMMPS

By Ethan Holbrook1; Juan Carlos Verduzco Gastelum2; Saswat Mishra1; Kat Nykiel1; William Zummo1; Alejandro Strachan1

1. Purdue University 2. Purdue University Main Campus

Large Language model demonstration for LAMMPS

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Version 0.44 - published on 16 May 2024

doi:10.21981/BNVW-WN68 cite this

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Abstract

The transformative role of Large Language Models (LLMs) in computational materials science is explored by mixing OpenAI's GPT-4 API with a LAMMPS simulation workflow. This includes generating input scripts, running simulations, and querying the results via the thermodynamic output. We introduce a user-friendly Graphical User Interface (GUI) designed to facilitate LAMMPS simulation workflows. This tool aims to democratize access to complex molecular dynamics simulations, making them more accessible to a broader scientific audience. This work represents a significant step in automating and streamlining research processes, thereby accelerating discoveries in materials science.

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  • Ethan Holbrook, Juan Carlos Verduzco Gastelum, Saswat Mishra, Kat Nykiel, William Zummo, Alejandro Strachan (2024), "Large Language model demonstration for LAMMPS," https://nanohub.org/resources/llm4lammps. (DOI: 10.21981/BNVW-WN68).

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Tags

  1. graphical user interface (GUI)
  2. LAMMPS
  3. large language models
  4. machine learning and data science