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 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.
The Materials Project MCP Server is server that provides programmatic access to the Materials Project database. It enables LLMs, to search, analyze, and retrieve up to date materials science data.
An MCP server for discovering ColabFit materials science datasets and training MACE interatomic potentials on local hardware, enabling AI assistants to search, download, train, and validate models.
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 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.
