from io import StringIO
from pathlib import Path
# Optional ASE integration
try:
import ase.io
from ase.calculators.emt import EMT
ASE_AVAILABLE = True
except ImportError:
ASE_AVAILABLE = False
# Internal database
SAMPLE_MOF_DB = [
{"name": "HKUST-1", "formula": "Cu3(BTC)2", "surface_area": 1850},
{"name": "MOF-5", "formula": "Zn4O(BDC)3", "surface_area": 3800},
{"name": "UiO-66", "formula": "Zr6O4(OH)4(BDC)6", "surface_area": 1187},
]
def search_mofs(query: str) -> str:
"""Search for MOFs by name or formula."""
results = [m for m in SAMPLE_MOF_DB if query.lower() in m["name"].lower() or query.lower() in m["formula"].lower()]
return str(results) if results else f"No MOFs found for '{query}'"
def calculate_energy(data: str) -> str:
"""Calculate the potential energy of a structure (CIF string or path)."""
if not ASE_AVAILABLE:
return "Error: ASE library not installed."
try:
fileobj = StringIO(data) if "\n" in data else data
atoms = ase.io.read(fileobj, format="cif" if "\n" in data else None)
atoms.calc = EMT()
return f"Energy: {atoms.get_potential_energy():.4f} eV"
except Exception as e:
return f"Error: {str(e)}"
def optimize_structure(name: str) -> str:
"""Perform structure optimization (standard placeholder)."""
return f"Successfully initiated optimization for {name}"
