Migrating from ASE
The conversion is explicit and keeps the ASE metadata that has a crystal meaning. Install ase separately.
| Task | ASE | xtalforge |
|---|---|---|
| Read a file | ase.io.read("x.cif") | xtalforge.read("x.cif") |
| Periodic structure | Atoms with pbc=True | Structure with a lattice |
| Cell | atoms.cell | structure.lattice |
| Cartesian positions | atoms.positions | structure.positions |
| Fractional positions | atoms.get_scaled_positions() | structure.frac_positions |
| Symbols | atoms.get_chemical_symbols() | [site.element for site in structure.sites] |
| Preserve tags/charges | atoms.get_tags(), get_initial_charges() | kept by from_ase / to_ase |
| Energy/forces | calculator | structure.ff_energy() or UffAseCalculator |
| Symmetry | spglib through ASE | xtalforge.detect_symmetry |
| Supercell | atoms.repeat((2, 2, 1)) | structure.supercell(2, 2, 1) |
| Export | atoms.write("x.cif") | structure.write("x.cif") |
python
import xtalforge
from ase.io import read
ase_atoms = read("POSCAR")
structure = xtalforge.Structure.from_ase(ase_atoms)
print(structure.formula, structure.lattice.volume)
structure.supercell(2, 2, 1).write("supercell.cif")Going back keeps tags, charges, magnetic moments and fixed atoms:
python
atoms = structure.to_ase()The ASE calculator adapter uses the native UFF implementation; no xtalforge structure leaves the process.