An MCP server for quantum chemistry that enables LLMs to perform electronic structure analysis, parse calculation outputs, and generate 3D orbital visualizations. It integrates tools like PySCF, cclib, and py3Dmol to facilitate molecular structure manipulation and bonding analysis through natural language.
An MCP server for chemistry-focused tools, enabling LLM agents to perform molecule parsing, format conversion, property lookup, and other chemistry operations with explainable responses.
An MCP server for deconstructing and analyzing Metal-Organic Framework (MOF) structures, including SBU and ligand identification, guest removal, and COF stacking analysis. It enables AI agents to perform automated chemical informatics and structural characterization on crystal structures via CIF files.
An MCP server that gives LLMs native access to cheminformatics and molecular ML tools, enabling molecular structure manipulation, descriptor calculation, ML model training, and analysis report generation through natural conversation.
A specialized MCP server for Metal-Organic Framework research that provides tools for database searching, structural optimization, and energy calculations via ASE. It enables scientific workflows by allowing users to interact with MOF data and perform chemical simulations through a standard SSE interface.
