PhelanShao

ABACUS, an open-source DFT-based simulation platform, is supported by an MCP server that provides a structured communication interface for submitting, managing, and executing tasks.

Enables large language models to correctly query molecular databases and generate structure files

PLUMED2 Smart Input Generator - An MCP-based assistant for molecular dynamics enhanced sampling configurations that automatically generates optimized PLUMED input files, supporting metadynamics, umbrella sampling, and other enhanced sampling methods with built-in syntax validation and performance optimization.

The XTB MCP Server is a Model Context Protocol (MCP) server that provides comprehensive tools for generating Extended Tight-Binding (XTB) quantum chemistry calculation input files. This server integrates seamlessly with AI assistants like Claude, Cursor, and Windsurf to enable intelligent quantum chemistry workflow automation.