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.
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.
MCP server for BIOVIA Materials Studio 2023 on Windows, providing controlled preparation of Forcite and CASTEP inputs, model building, and LAMMPS/VMD pre-processing with reproducible, auditable workflows and strict scientific boundaries.
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.
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.
