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crystal_mcp_server

Verified Safe

by Indranil2020

Overview

Provides a backend API for crystal structure generation, analysis, and optimization, integrating Machine Learning Force Fields (MLFFs) and enabling natural language interaction through Large Language Models (LLMs).

Installation

Run Command
cd crystal-gui-web/bridge && python server.py

Environment Variables

  • PYTHON_PATH
  • PYTHON

Security Notes

The architecture utilizes a complex multi-language subprocess model (Node.js invoking Python scripts via a Python FastAPI bridge). Extensive input validation (Zod in TypeScript, Pydantic in Python) is implemented to mitigate common injection risks by strictly controlling tool arguments. Data passed to Python subprocesses uses temporary files, which is a robust practice against command injection. CORS is restricted to localhost, appropriate for a local desktop application. While reliance on external CDNs for frontend libraries (MolStar, Kekule.js) is present and common, it introduces a dependency on their security. Overall, the codebase demonstrates good defensive programming practices, but the inherent complexity of orchestrating multiple processes and languages means minor, though mitigated, risks exist.

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Stats

Interest Score0
Security Score8
Cost ClassLow
Avg Tokens600
Stars0
Forks0
Last Update2026-01-16

Tags

Crystal StructuresMaterial ScienceLLM IntegrationML Force FieldsChemical SimulationDesktop Application