emmet_core_structuredoc_from_pymatgen_structure_quickstart.py

1from pymatgen.core import Structure, Lattice
2from emmet.core.structure import StructureDoc
3
4# Create a simple pymatgen Structure (Silicon)
5lattice = Lattice.cubic(5.43)
6structure = Structure(lattice, ["Si", "Si"], [[0, 0, 0], [0.25, 0.25, 0.25]])
7
8# Generate a Materials Project-style StructureDoc from the structure
9# This validates the structure and generates standard metadata (formula, volume, density, etc.)
10struct_doc = StructureDoc.from_structure(structure)
11
12# Access metadata generated by emmet-core
13print(f"Formula: {struct_doc.formula_pretty}")
14print(f"Volume: {struct_doc.volume}")
15print(f"Space Group: {struct_doc.structure.get_space_group_info()}")