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lammps-deepmd

Run LAMMPS molecular dynamics with DeePMD-kit potentials and frozen .pb models.

181|20|Updated Apr 29, 2026
Search Tags:#molecular-dynamics#lammps#deepmd#deePMD#ml-potential#dpmd-kit
One-click install
npx skills add https://github.com/Hello-QM/catgo-LRG --skill lammps-deepmd-hello-qm
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: lammps-deepmd
Source: https://github.com/Hello-QM/catgo-LRG/tree/main/server/catgo/workflow/skills/lammps/deepmd
Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill lammps-deepmd-hello-qm

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

This skill enables running MD simulations with machine-learned DeePMD-kit potentials inside LAMMPS, bridging classical MD with ML-based accuracy for large systems.

Core Features & Use Cases

  • Run MD simulations using DeePMD-kit potentials in LAMMPS for large systems (10K–1M atoms) with near-DFT accuracy.
  • Prepare and manage workflows: verify state, create a workflow, and add a LAMMPS task with input scripts and model files.
  • Use existing DPMD data formats and model files (.pb) to explore diffusion, phase behavior, and surface reactions in catalysis/reaction studies.

Quick Start

Launch a DPMD-enabled LAMMPS workflow by verifying your state, creating a workflow named "LAMMPS_DeePMD_MD", and adding a task with your initial structure and frozen model.

Frequently Asked Questions about lammps-deepmd

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

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

To run molecular dynamics with DeePMD-kit potentials in LAMMPS, you need a LAMMPS build compiled with the DEEPMD package, a frozen .pb model file, an initial structure, and the correct type_map to execute large-scale simulations.

What is the process to set up a LAMMPS workflow with a frozen .pb model file?▼

Setting up a LAMMPS workflow with a frozen .pb model file requires verifying your state, creating a workflow, and adding a LAMMPS task that includes your initial structure and frozen DeePMD-kit model as input files.

Can I use DeePMD-kit to study diffusion and phase transitions for large-scale systems?▼

Yes, you can use DeePMD-kit to study diffusion, phase transitions, or surface reactions for large-scale systems ranging from 10K to 1M atoms, achieving near-DFT accuracy when your frozen .pb model is available.

Do I need a specific LAMMPS compilation to execute ML-driven MD tasks?▼

Yes, executing ML-driven MD tasks requires a LAMMPS version specifically compiled with the DEEPMD package to correctly process the machine-learned interatomic forces from your frozen .pb model.

What should I prepare before launching a DeePMD-enabled LAMMPS simulation?▼

Before launching a DeePMD-enabled LAMMPS simulation, you must prepare a frozen .pb model file, an initial structure, and the correct type_map to ensure the machine-learned potentials function properly.

Are there limitations when using machine learning potentials for large atomic systems?▼

When using machine learning potentials for large atomic systems, you must supply a properly frozen .pb model and ensure your LAMMPS environment has the DEEPMD package compiled, as the workflow depends entirely on these prerequisites.

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