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Pymatgen

Listed
davila7·vlatest·other·MIT

Pymatgen allows you to programmatically analyze and generate materials data, accelerating research by automating complex calculations and simulations.

Repository

Install on your platform

Showing Claude Code. One command installs this skill into any of the agents below.

  1. 1

    Run this in your project

    terminal
    $ npx skills add davila7/claude-code-templates --skill pymatgen -a claude-code

  2. Uses the open-source skills CLI and needs Node.js. Add -g to install it for your user instead of this project.

What we know about this skill

Publisher

davila7

Taken from the source listing. We haven't verified who controls this account.

Install target

Live repository

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Automated safety checks

scanned

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Not scanned. none of the 457 skills in the repository match this slug — it was most likely renamed or removed upstream after the registry indexed it Source recorded as davila7/claude-code-templates.
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About this skill

The pymatgen skill enables AI agents to perform advanced materials science calculations using Python. It provides access to a comprehensive library of tools for analyzing crystal structures, simulating thermodynamic properties, and predicting material behavior through first-principles methods.

When to use it

  • Analyzing the stability and formation energy of novel alloy compositions.
  • Simulating phase transitions in battery electrode materials under varying temperatures.
  • Calculating electronic band structures for semiconductor design.
  • Automating high-throughput screening of potential catalyst candidates.

Key capabilities

  • Crystal structure visualization and manipulation
  • Thermodynamic property prediction (e.g., formation energy, heat capacity)
  • Electronic structure analysis (band gaps, density of states)
  • Magnetic property simulation
  • Defect formation energy calculations
  • Phase diagram generation

Example prompts

  • "Calculate the formation energy of a lithium vacancy in LiCoO2 at 300K."
  • "Generate a band structure plot for silicon using DFT parameters."
  • "Screen perovskite oxides for high oxygen reduction activity and list top candidates."

Tips & gotchas

Ensure your environment has the necessary computational resources, as density functional theory (DFT) calculations can be resource-intensive. Verify that input crystal structures are properly formatted to avoid convergence errors during simulation.