Pymatgen
MCP Serverby jkitchin · Added 5mo ago
Claude
14
Install
git clone https://github.com/jkitchin/skillzAdd to Claude
claude mcp add pymatgenQuick Setup Config
Copy & paste ready~/Library/Application Support/Claude/claude_desktop_config.json (macOS) %APPDATA%\Claude\claude_desktop_config.json (Windows)
{
"mcpServers": {
"pymatgen": {
"command": "npx",
"args": [
"@modelcontextprotocol/pymatgen"
]
}
}
}Paste into your Claude Desktop config file, then restart Claude.
About
Comprehensive guidance for using pymatgen (Python Materials Genomics) for computational materials science. Covers structure creation and manipulation, file I/O (CIF, POSCAR, XYZ), symmetry analysis, Materials Project API integration, phase diagrams, electronic structure analysis, and DFT input generation. Use when working with crystal structures, materials properties, computational chemistry calculations, or materials databases. Triggers include 'pymatgen', 'crystal structure', 'Materials Pro...
Tags
ai-mlpythonbashgitapiskill