find_materials_by_formula
Search for materials in the Materials Project database by entering a specific chemical formula. Returns a list of matching materials to aid in materials research and discovery.
Instructions
Find materials with a specific chemical formula.
Args:
formula: Chemical formula to search for (e.g., "Fe2O3").
max_records: Maximum number of records to return (default: 10).
Returns:
List of materials matching the specified formula.Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| formula | Yes | ||
| max_records | No |
Implementation Reference
- The handler function implementing the 'find_materials_by_formula' tool. It calls the underlying API wrapper and simplifies the results for the tool response.
def find_materials_by_formula( formula: str, max_records: int = 10 ) -> List[Dict[str, Any]]: """ Find materials with a specific chemical formula. Args: formula: Chemical formula to search for (e.g., "Fe2O3"). max_records: Maximum number of records to return (default: 10). Returns: List of materials matching the specified formula. """ properties = [ "material_id", "formula_pretty", "symmetry", "formation_energy_per_atom", "band_gap", "density", "is_stable" ] materials = fetch_materials_by_formula( formula=formula, max_records=max_records, properties=properties ) # Extract key properties for each material simplified_results = [] for material in materials: simplified_material = { "material_id": material.get("material_id"), "formula": material.get("formula_pretty"), "band_gap": material.get("band_gap"), "formation_energy": material.get("formation_energy_per_atom"), "crystal_system": material.get("symmetry", {}).get("crystal_system"), "space_group": material.get("symmetry", {}).get("symbol"), "density": material.get("density"), "is_stable": material.get("is_stable", False) } simplified_results.append(simplified_material) return simplified_results - src/materials_project_mcp/main.py:22-22 (registration)Registers the 'find_materials_by_formula' tool with the FastMCP instance.
mcp.tool(find_materials_by_formula) - Underlying API helper function that performs the actual Materials Project API search for materials by formula.
def fetch_materials_by_formula( formula: str, max_records: int = 10, properties: Optional[List[str]] = None, ) -> List[Dict[str, Any]]: """ Fetch materials matching a specific formula from the Materials Project API. Args: formula: Chemical formula to search for (e.g., "Fe2O3"). max_records: Maximum number of records to return (default: 10). properties: Optional list of properties to include in the results. Returns: List of materials data dictionaries. """ if properties is None: properties = [ "material_id", "formula_pretty", "symmetry", "formation_energy_per_atom", "band_gap", "theoretical", "density", "is_stable" ] with get_mp_client() as mpr: # Search by formula results = mpr.materials.summary.search( formula=formula, fields=properties ) # Limit the number of results and convert to dictionaries materials = [doc.dict() for doc in results[:max_records]] return materials