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.
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 that provides tools for generating Extended Tight-Binding (XTB) quantum chemistry input files, enabling AI assistants to automate quantum chemistry calculations and workflows.
Enables natural language interaction with computational chemistry tools including molecule building, electronic structure calculations, geometry optimization, vibrational spectroscopy, and molecular dynamics, powered by RDKit, PySCF, and ASE.
An interactive MCP server for FAIRChem and ASE simulations that allows LLM agents to load a model once and steer relaxations, MD, NEB, phonons, and minima searches mid-flight, with live monitoring and code introspection.
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.
