#chemistry

FTIR spectral search and material identification. Upload instrument files (28+ formats) or peak lists, get ranked candidates with literature-backed DOI citations from 135,000+ reference spectra.

FTIR spectral search and material identification. Upload instrument files (28+ formats) or peak lists, get ranked candidates with literature-backed DOI citations from 135,000+ reference spectra.

High-value scientific tools for AI agents. Includes literature search (PubMed, arXiv, Semantic Scholar), chemical compound lookup (PubChem, ChEMBL), patent prior art search (USPTO, EPO), GPU spot prices across 4 providers, and real-time earth science data (USGS, NASA, OpenAQ). Per-call billing via API key.

Flash Calculations MCP (flash-calculations-mcp) Vapor-liquid equilibrium calculations Multi-component phase equilibrium Temperature and pressure flash calculations Bubble point and dew point calculations

EOS Models MCP (eos-models-mcp) Equation of State calculations using various models (Peng-Robinson, Soave-Redlich-Kwong, Redlich-Kwong, van der Waals) Fugacity calculations for pure components and mixtures Thermodynamic property predictions Phase behavior analysis

This project wraps an MCP (Model Context Protocol) around Rowan's tools, making it easy for users to submit complex chemistry and biology calculations in natural everyday language.

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.

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.

MCP server for visualizing molecules in Claude Desktop :)