A Model Context Protocol server that enables AI assistants to interact with LAMMPS for molecular dynamics simulations through natural language commands.
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 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.
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.
MCP-native scientific skills for reproducible computational biology and AI-driven drug-discovery workflows. It combines deterministic scientific tools with an MCP server to give AI agents real computational capabilities.