torchsim
CommunityRun atomistic simulations with TorchSim for materials analysis.
Education & Research#atomistic simulation#molecular dynamics#materials analysis#TorchSim#molecular dynamics simulation
Authorlamm-mit
Version1.0.0
Installs0
System Documentation
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.
Dependency Matrix
Required Modules
torch-sim-atomisticasepymatgen
Components
scriptsreferencesassets
💻 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: torchsim Download link: https://github.com/lamm-mit/ScienceSkills/archive/main.zip#torchsim Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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