《A fine-tuned large language model based molecular dynamics agent for code generation to obtain material thermodynamic parameters》
📄 Published in Scientific Reports
https://github.com/FredericVAN/PKU_MDAgent
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https://www.nature.com/articles/s41598-025-92337-6
🏛️ By Peking University
The LSCF-Dataset is designed to fine-tune large language models for handling LAMMPS material simulations. This dataset… See the full description on the dataset page:
https://huggingface.co/datasets/FredericFan/MDAgent_LSCF_DATASET.
