About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
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AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
|
Presentation Title |
Enhancing Computational Materials Research Through Large Language Model (LLM) Interfaces |
Author(s) |
Juan Carlos Verduzco, Ethan Holbrook, Alejandro Strachan |
On-Site Speaker (Planned) |
Juan Carlos Verduzco |
Abstract Scope |
Large language models (LLMs) are transforming scientific fields, including computational materials science, by acting as interpreters between human language and computer code. This study examines how GPT-4 can simplify the use of scientific software and improve the reproducibility of computational results. We focus on the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), a popular molecular dynamics simulation tool. We tested GPT-4's ability to create accurate LAMMPS input files from English task descriptions and to explain them in clear, human-readable language. Our results show that GPT-4 can create usable input files for simple tasks and good starting points for complex ones. Additionally, GPT-4 can provide detailed instructions or concise summaries for publications, improving reproducibility. These findings suggest that GPT-4 can simplify routine tasks, speed up training for new users, and enhance the reliability of published studies. Our work highlights the potential of LLMs to advance computational materials science and other scientific fields. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, |