Materials Project MCP

Instructions

Get detailed information about a specific material by its Materials Project ID.

Args:
    material_id: The Materials Project ID (e.g., "mp-149").

Returns:
    Dictionary containing detailed information about the material.

Implementation Reference

• src/materials_project_mcp/tools.py:65-119 (handler)

  The core handler function 'get_material_details' that executes the tool logic: fetches material data via API wrapper and formats key properties into a structured dictionary.

  def get_material_details(material_id: str) -> Dict[str, Any]:
      """
      Get detailed information about a specific material by its Materials Project ID.
      
      Args:
          material_id: The Materials Project ID (e.g., "mp-149").
      
      Returns:
          Dictionary containing detailed information about the material.
      """
      properties = [
          "material_id", 
          "formula_pretty",
          "symmetry", 
          "formation_energy_per_atom",
          "band_gap",
          "density",
          "is_stable",
          "energy_above_hull",
          "theoretical",
          "nelements",
          "elements",
          "nsites",
          "volume",
          "deprecated",
          "deprecation_reasons"
      ]
      
      material = fetch_material_by_id(
          material_id=material_id,
          properties=properties
      )
      
      # Format the output to make it more readable
      result = {
          "material_id": material.get("material_id"),
          "formula": material.get("formula_pretty"),
          "elements": material.get("elements"),
          "number_of_elements": material.get("nelements"),
          "number_of_sites": material.get("nsites"),
          "volume": material.get("volume"),
          "density": material.get("density"),
          "band_gap": material.get("band_gap"),
          "formation_energy": material.get("formation_energy_per_atom"),
          "energy_above_hull": material.get("energy_above_hull"),
          "is_stable": material.get("is_stable", False),
          "is_theoretical": material.get("theoretical", True),
          "crystal_system": material.get("symmetry", {}).get("crystal_system"),
          "space_group": material.get("symmetry", {}).get("symbol"),
          "point_group": material.get("symmetry", {}).get("point_group"),
          "deprecated": material.get("deprecated", False),
          "deprecation_reasons": material.get("deprecation_reasons", [])
      }
      
      return result

• src/materials_project_mcp/main.py:20-22 (registration)

  Registers the 'get_material_details' tool (along with others) with the FastMCP server instance.

  mcp.tool(get_materials_with_elements)
  mcp.tool(get_material_details)
  mcp.tool(find_materials_by_formula)

• src/materials_project_mcp/api.py:85-129 (helper)

  Supporting API wrapper 'fetch_material_by_id' that queries the Materials Project MPRester client and retrieves raw material data, invoked by the handler.

  def fetch_material_by_id(
      material_id: str,
      properties: Optional[List[str]] = None,
  ) -> Dict[str, Any]:
      """
      Fetch a specific material by its Materials Project ID.
      
      Args:
          material_id: The Materials Project ID (e.g., "mp-149").
          properties: Optional list of properties to include in the results.
      
      Returns:
          Dictionary containing the material data.
      """
      if properties is None:
          properties = [
              "material_id", 
              "formula_pretty",
              "symmetry", 
              "formation_energy_per_atom",
              "band_gap",
              "theoretical",
              "density",
              "is_stable",
              "energy_above_hull",
              "elements",
              "nelements",
              "nsites",
              "volume"
          ]
      
      with get_mp_client() as mpr:
          # Search by material_id
          docs = mpr.materials.summary.search(
              material_ids=[material_id],
              fields=properties
          )
          
          if not docs:
              return {"error": f"Material {material_id} not found"}
          
          # Convert to dictionary
          material_dict = docs[0].dict()
          
      return material_dict