FredericVAN/PKU_MDAgent
Scientific Reports - 《A Fine-Tuned Large Language Model-Based Molecular Dynamics Agent for Code Generation to Obtain Material Thermodynamic Parameters》, Peking University, March 2025.
This tool helps materials scientists automate the generation, execution, and refinement of code for molecular dynamics simulations. You input your specific material simulation needs, and it outputs ready-to-use LAMMPS scripts for tasks like calculating thermal expansion or simulating material properties. It's designed for researchers and engineers in materials science who perform theoretical computations.
Use this if you are a materials scientist who spends significant time manually writing or debugging LAMMPS simulation code for thermodynamic parameter extraction.
Not ideal if your work doesn't involve molecular dynamics simulations or if you prefer a fully manual, step-by-step approach to code generation.
Stars
42
Forks
5
Language
Jupyter Notebook
License
GPL-3.0
Category
Last pushed
Dec 16, 2025
Commits (30d)
0
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