torchsim

Run atomistic molecular dynamics simulations with TorchSim for materials analysis.

38|7|Updated Jun 21, 2026

Search Tags:#atomistic simulation #molecular dynamics #materials analysis #TorchSim #molecular dynamics simulation

Ready to run

npx skills add https://github.com/lamm-mit/ScienceSkills --skill torchsim

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: torchsim
Source: https://github.com/lamm-mit/ScienceSkills/tree/main/skills/torchsim
Command: npx skills add https://github.com/lamm-mit/ScienceSkills --skill torchsim

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires torch-sim-atomistic, ase, pymatgen, and includes scripts (resource) and references (resource) and assets (resource) components.

What problem does it solve?

This Skill allows users to run atomistic simulations using TorchSim, enabling the analysis of materials systems and properties.

Core Features & Use Cases

Molecular Dynamics Simulations: Perform MD simulations for a variety of materials.
Relaxation & Static Precheck: Preprocess simulations by relaxing structures and performing static checks.
Analysis: Conduct analyses on simulation outputs, including thermodynamics, structure factor, RDF, MSD, and more.
Visualization: Generate movies and visualizations of simulation trajectories.
Use Case: For a materials scientist, this Skill can be used to simulate and analyze the behavior of materials under various conditions, such as temperature, stress, and strain.

Quick Start

Run a molecular dynamics simulation with the torchsim skill using the following command: torchsim run_md.py config.yaml.

Frequently Asked Questions about torchsim

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

FAQPage Schema

How do I run molecular dynamics simulations for materials analysis?▼

You can perform molecular dynamics simulations by running the torchsim skill with a Python script and a YAML configuration file, enabling the analysis of materials systems and thermodynamic properties.

What kind of materials properties can I analyze after an atomistic simulation?▼

After an atomistic simulation, you can analyze thermodynamics, structure factor, radial distribution function (RDF), and mean squared displacement (MSD) to understand material behavior.

Do I need ASE and pymatgen to perform atomistic simulations with this tool?▼

Yes, you need ASE and pymatgen installed, as these Python libraries are required dependencies alongside torch-sim-atomistic to execute the atomistic simulations and materials analysis workflows.

Can I relax atomic structures and do static checks before a full molecular dynamics run?▼

Yes, you can preprocess your structures by relaxing them and performing static checks before initiating the full molecular dynamics simulation to ensure structural stability.

How do I visualize simulation trajectories and generate movies of materials behavior?▼

You can visualize simulation trajectories and generate movies of materials behavior directly through the simulation outputs, allowing you to observe the dynamic evolution of your systems.