An MCP server for computational materials science that enables AI assistants to generate LAMMPS simulations, parse outputs, analyze nematic order, detect plastic rearrangements, and estimate viscosity through 12 specialized tools.
A Model Context Protocol server that lets you drive PyMOL with natural language, enabling structure loading, analytical views, measurements, and protein exploration through AI assistants.
Enables running GROMACS molecular dynamics simulations through natural language, with tools for topology building, solvation, simulation management, and trajectory processing via the Model Context Protocol.
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.
