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lammps-deepmd

Automate LAMMPS simulations with DeePMD-kit potentials and ensemble selection.

124|25|Updated Feb 20, 2026
Search Tags:#workflow#molecular-dynamics#lammps#deepmd-kit#offline-execution#input-script
One-click install
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill lammps-deepmd
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: lammps-deepmd
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/molecular-dynamics/lammps-deepmd
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill lammps-deepmd

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

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.

Frequently Asked Questions about lammps-deepmd

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I run LAMMPS simulations using DeePMD-kit potentials?▼

To run LAMMPS simulations with DeePMD-kit potentials, you need to prepare your data.system and graph.pb files, draft an input.lammps script, and execute the run either online via uv or offline on local and HPC systems.

What's the best way to prepare input scripts for DeePMD-kit-enabled LAMMPS simulations?▼

Preparing input scripts for DeePMD-kit-enabled LAMMPS simulations involves customizing your input.lammps file to switch between common ensembles like NVE, NVT, and NPT, followed by validating the configurations before execution.

Can I execute DeePMD-kit LAMMPS simulations offline on HPC systems?▼

Yes, you can execute DeePMD-kit LAMMPS simulations offline on HPC systems. The workflow supports both online execution via uv and offline execution modes for local or high-performance computing environments.

What files are required to set up a DeePMD-kit LAMMPS simulation?▼

Setting up a DeePMD-kit LAMMPS simulation requires three primary files: input.lammps for the script, data.system for the structural data, and graph.pb for the DeePMD-kit model potential.

How do I switch between NVT and NPT ensembles in LAMMPS with DeePMD-kit?▼

You can switch between NVT and NPT ensembles in LAMMPS with DeePMD-kit by customizing the input.lammps script. The workflow allows you to select and validate the appropriate ensemble configuration for your simulation run.

Does running LAMMPS with DeePMD-kit potentials provide simulation logs and trajectory outputs?▼

Yes, running LAMMPS with DeePMD-kit potentials provides thorough reporting of the command used, files accessed, and outputs produced, allowing you to interpret the simulation logs and trajectories effectively.

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