MCP server that wraps xraylarch for X-ray spectroscopy analysis, enabling loading, processing, analyzing, and plotting XAS/XAFS spectra through natural language.
Enables natural language querying of OPTIMADE-compatible material databases like Materials Project and Materials Cloud via the Model Context Protocol. It provides tools for linting query filters, discovering database providers, and accessing full structured data results as MCP resources.
Provides computed (DFT) materials structures and thermodynamic properties through the Pipeworx MCP gateway, enabling AI agents to query materials data via natural language or tool calls.
Enables first-principles calculations (SCF, structure optimization, molecular dynamics, etc.) for quantum chemistry and materials science using ABACUS, with intelligent parameter suggestions and result analysis through natural language.
An MCP server that provides tools for generating Extended Tight-Binding (XTB) quantum chemistry input files, enabling AI assistants to automate quantum chemistry calculations and workflows.