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  • Shanghai

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PhelanShao/README.md

Ph.D. Candidate, Tongji University
Computational Chemistry × Machine Learning · Reaction Dynamics · Enhanced Sampling · Force Fields
Enhanced Sampling · Force Fields · QSAR/Toxicity · AI Agents

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  1. molorbdraw molorbdraw Public

    A tool for visualizing molecular orbitals from cube files

    Python 28 9

  2. tox-agents tox-agents Public

    Toxicity prediction agents

    HTML 53 21

  3. openmm-mcp-server openmm-mcp-server Public

    OpenMM, an open-source platform for molecular dynamics (MD) simulations, is supported by an MCP server that offers a structured communication interface for task submission, management, and execution.

    Python 29 6

  4. xtb-mcp-server xtb-mcp-server Public

    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 inte…

    Python 13 3

  5. reaction_network reaction_network Public

    ReacNet Analyzer Pro v2.0 Client: A tool for visualizing chemical reactions in networks

    4