From the author
A tool and knowledge base for running molecular dynamics (MD) simulations in LAMMPS with the DeePMD-kit plugin. It handles input script preparation, ensemble selection (NVE/NVT/NPT), and execution with a verified DeePMD-enabled runtime. USE WHEN you need to set up, write, explain, or execute a LAMMPS molecular dynamics simulation using a DeePMD machine learning potential (for example `.pb`, `.pth`, or DPA4/SeZM `.pt2`).
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill lammps-deepmd -a claude-code
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No download: this skill’s licence (LGPL-3.0) does not let us redistribute its files. The install commands fetch them from GitHub instead.
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