Install QCViz-MCP

Pick your client, copy the command, done.

claude mcp add qcviz-mcp -- python -m qcviz_mcp

Available Tools (6)

Once configured, QCViz-MCP gives your AI agent access to:

compute_iboCalculates Intrinsic Bond Orbitals using PySCF.

molecule_databasis_set

visualize_orbitalGenerates 3D orbital isosurface renderings using py3Dmol.

orbital_data

parse_outputParses quantum chemistry program output files using cclib.

file_pathprogram_type

compute_partial_chargesComputes partial charges for a molecular structure.

molecule_data

convert_formatConverts molecular structure formats using ASE.

input_fileoutput_format

analyze_bondingPerforms bonding analysis on a molecular system.

molecule_data

After setup, try these prompts with your AI agent:

→Parse the provided ORCA output file and summarize the final electronic energy.

→Calculate the IBOs for the water molecule and visualize the HOMO orbital.

→Convert this XYZ file to a PDB format for further analysis.

→Analyze the bonding characteristics of the given molecular structure.

Prerequisites & system requirements

An MCP-compatible client (Claude Code, Cursor, Windsurf, Claude Desktop, or Codex)
Python 3.8+ with pip installed

Save the docs, env vars, and workflow around QCViz-MCP in Conare so Claude Code, Codex, and Cursor remember it next time.