lammps-deepmd

Name: lammps-deepmd
Availability: InStock
Author: jinzhezenggroup

Official

Run LAMMPS with DeePMD-kit potentials.

Education & Research #workflow #molecular-dynamics #lammps #deepmd-kit #offline-execution #input-script

Authorjinzhezenggroup

Version1.0.0

Installs0

System Documentation

What problem does it solve?

Automates running LAMMPS simulations with DeePMD-kit potentials.

Core Features & Use Cases

Prepare and customize LAMMPS input scripts for DeePMD-kit-enabled simulations.
Switch between common ensembles (NVE, NVT, NPT) and validate configurations.
Execute simulations online with uv or offline with a local HPC workflow, and interpret logs and trajectories.

Quick Start

Prepare your data.system and graph.pb, then draft input.lammps and run a short test to verify the setup.

Dependency Matrix

Required Modules

None required

Components

references

💻 Claude Code Installation

Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.

Please help me install this Skill:
Name: lammps-deepmd
Download link: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/archive/main.zip#lammps-deepmd

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.

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