mcp-atomictoolkit

mcp-atomictoolkit

3.3
research_and_data

If you are the rightful owner of mcp-atomictoolkit and would like to certify it and/or have it hosted online, please leave a comment on the right or send an email to henry@mcphub.com.

Atomistic Toolkit MCP Server is an MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, and machine learning interatomic potentials (MLIPs).

Atomistic Toolkit MCP Server

[!NOTE] This project is under active development. Not everything is working yet.

An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, and machine learning interatomic potentials (MLIPs).

Features

ASE Tools

  • Structure creation and manipulation
  • Geometry optimization
  • File I/O operations (read/write structures)

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