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rosettawang

crystallography-mcp

by rosettawang

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    • A
      license
      Not graded
      quality
      A
      maintenance
      Provides crystal structure generation, inspection, and export tools via MCP, supporting vacancy, interstitial, doping, solid-solution, surface, grain-boundary, interface, stacking-fault, and dislocation generators with deterministic outputs and optional Materials Project integration.
      MIT
    • F
      license
      Not graded
      quality
      D
      maintenance
      An MCP server for deconstructing and analyzing Metal-Organic Framework (MOF) structures, including SBU and ligand identification, guest removal, and COF stacking analysis. It enables AI agents to perform automated chemical informatics and structural characterization on crystal structures via CIF files.
      1
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    • A
      license
      Not graded
      quality
      B
      maintenance
      Provides a local-first chemistry workbench for AI agents, enabling SMILES validation with human-readable diagnostics, molecule drawing, property calculation, format conversion, standardization, and batch cleaning via MCP.
      1
      MIT