Atomistic Toolkit — MCP Servers

Overview

Provides atomistic simulation capabilities through ASE, pymatgen, and machine learning interatomic potentials. This MCP server integrates with the Model Context Protocol to provide AI agents and applications with structured access to Atomistic Toolkit's capabilities. The server enables seamless interaction between LLMs and the underlying services through standardized protocols. Key integration points include: - Direct API access through MCP tools - Structured data exchange with AI agents - Real-time interaction capabilities - Standardized protocol compliance The server is designed to work with popular MCP clients like Claude Desktop, Cursor, and other AI development environments.

Key Features

Use Cases