materials-project.json

{
  "name": "materials-project",
  "description": "A MCP (Model Context Protocol) server that interacts with the Materials Project database, allowing for material search, structure visualization, and manipulation.",
  "display_name": "Materials Project",
  "repository": {
    "type": "git",
    "url": "https://github.com/pathintegral-institute/mcp.science"
  },
  "homepage": "https://github.com/pathintegral-institute/mcp.science/tree/main/servers/materials-project",
  "author": {
    "name": "pathintegral-institute"
  },
  "license": "MIT",
  "tags": [
    "materials",
    "science"
  ],
  "arguments": {
    "MP_API_KEY": {
      "description": "API key from the Materials Project",
      "required": true,
      "example": "your_materials_project_api_key_here"
    }
  },
  "tools": [
    {
      "name": "search_materials_by_formula",
      "description": "Search for materials in the Materials Project database by chemical formula. Returns a list of text descriptions for structures matching the given formula.",
      "prompt": "Find materials with the chemical formula Fe2O3",
      "inputSchema": {
        "type": "object",
        "properties": {
          "chemical_formula": {
            "type": "string",
            "description": "The chemical formula of the material"
          }
        }
      },
      "required": ["chemical_formula"]
    },
    {
      "name": "select_material_by_id",
      "description": "Select a specific material by its material ID. Returns a list of TextContent objects containing the structure description and URI.",
      "prompt": "Get details for material mp-149",
      "inputSchema": {
        "type": "object",
        "properties": {
          "material_id": {
            "type": "string",
            "description": "The ID of the material"
          }
        }
      },
      "required": ["material_id"]
    },
    {
      "name": "get_structure_data",
      "description": "Retrieve structure data in specified format (CIF or POSCAR). Returns the structure file content as a string.",
      "prompt": "Get the CIF file for silicon",
      "inputSchema": {
        "type": "object",
        "properties": {
          "structure_uri": {
            "type": "string",
            "description": "The URI of the structure"
          },
          "format": {
            "type": "string",
            "description": "Output format, either 'cif' or 'poscar'",
            "enum": ["cif", "poscar"],
            "default": "poscar"
          }
        }
      },
      "required": ["structure_uri"]
    },
    {
      "name": "create_structure_from_poscar",
      "description": "Create a new structure from a POSCAR string. Returns information about the newly created structure, including its URI.",
      "prompt": "Create a structure from this POSCAR data",
      "inputSchema": {
        "type": "object",
        "properties": {
          "poscar_str": {
            "type": "string",
            "description": "The POSCAR string of the structure"
          }
        }
      },
      "required": ["poscar_str"]
    },
    {
      "name": "plot_structure",
      "description": "Visualize the crystal structure. Returns a PNG image of the structure and a Plotly JSON representation.",
      "prompt": "Show me the crystal structure of silicon",
      "inputSchema": {
        "type": "object",
        "properties": {
          "structure_uri": {
            "type": "string",
            "description": "The URI of the structure"
          },
          "duplication": {
            "type": "array",
            "description": "The duplication of the structure along a, b, c axes",
            "items": {
              "type": "integer"
            },
            "default": [1, 1, 1]
          }
        }
      },
      "required": ["structure_uri"]
    },
    {
      "name": "build_supercell",
      "description": "Create a supercell from a bulk structure. Returns information about the newly created supercell structure.",
      "prompt": "Create a 2x2x2 supercell of graphite",
      "inputSchema": {
        "type": "object",
        "properties": {
          "bulk_structure_uri": {
            "type": "string",
            "description": "The URI of the bulk structure"
          },
          "supercell_parameters": {
            "type": "object",
            "description": "Parameters defining the supercell",
            "properties": {
              "scaling_matrix": {
                "type": "array",
                "description": "3x3 matrix or list of 3 integers for scaling",
                "items": {
                  "type": "integer"
                }
              }
            }
          }
        }
      },
      "required": ["bulk_structure_uri", "supercell_parameters"]
    },
    {
      "name": "moire_homobilayer",
      "description": "Generate a moiré superstructure of a 2D homobilayer. Returns information about the newly created moiré structure.",
      "prompt": "Create a moiré structure of graphene with 5 degree twist",
      "inputSchema": {
        "type": "object",
        "properties": {
          "bulk_structure_uri": {
            "type": "string",
            "description": "The URI of the bulk structure"
          },
          "interlayer_spacing": {
            "type": "number",
            "description": "The interlayer spacing between the two layers in Ångström"
          },
          "max_num_atoms": {
            "type": "integer",
            "description": "Maximum number of atoms in the moiré superstructure",
            "default": 10
          },
          "twist_angle": {
            "type": "number",
            "description": "Twist angle in degrees",
            "default": 0.0
          },
          "vacuum_thickness": {
            "type": "number",
            "description": "Vacuum thickness in z-direction in Ångström",
            "default": 15.0
          }
        }
      },
      "required": ["bulk_structure_uri", "interlayer_spacing"]
    }
  ],
  "installations": {
    "uvx": {
      "type": "uvx",
      "command": "uvx",
      "args": [
        "mcp_materials_project"
      ],
      "env": {
        "MP_API_KEY": "${MP_API_KEY}"
      }
    }
  },
  "examples": [
    {
      "title": "Search for materials",
      "description": "Search for materials by chemical formula",
      "prompt": "Find materials with the chemical formula Fe2O3"
    },
    {
      "title": "Get material by ID",
      "description": "Select a specific material by its ID",
      "prompt": "Get details for material mp-149"
    },
    {
      "title": "Download structure file",
      "description": "Get structure data in CIF format",
      "prompt": "Download the CIF file for mp-149"
    },
    {
      "title": "Visualize crystal structure",
      "description": "Plot the crystal structure of a material",
      "prompt": "Show me the crystal structure of silicon"
    },
    {
      "title": "Create a supercell",
      "description": "Build a supercell from a bulk structure",
      "prompt": "Create a 2x2x2 supercell of graphite"
    },
    {
      "title": "Create moiré structure",
      "description": "Generate a moiré superstructure",
      "prompt": "Create a moiré structure of graphene with 3.4Å interlayer spacing and 5° twist angle"
    }
  ],
  "categories": [
    "MCP Tools"
  ],
  "is_official": true
}