ARTEMIS

ARTEMIS (Ab Initio Restructuring Tool Enabling Modelling of Interface Structures) is a Python and Fortran package for generating lattice matched structured between materials. ARTEMIS can be utilised as a Python package, a Fortran library, or a standalone Fortran executable. The Python package provides a high-level interface to the Fortran library, which contains the core functionality.

The Python package interfaces seemlessly with ASE (Atomic Simulation Environment), allowing for easy reading, writing, and manipulation of atomic structures. Although the package comes with a built-in atomic structure reader and writer, it is recommended to use ASE due to its greater functionality and wide-reaching support.

The code is provided freely available under the GNU General Public License v3.0.

An example

# A simple example of how to use ARTEMIS to generate lattice matches structures between silicon and germanium and write them to a single file.
from ase import Atoms
from ase.build import bulk
from ase.io import write
from artemis.generator import artemis_generator
from mace.calculators import mace_mp
from ase.calculators.singlepoint import SinglePointCalculator

generator = artemis_generator()

calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu')

Si = bulk('Si', 'diamond', a=5.43, cubic=True)
Ge = bulk('Ge', 'diamond', a=5.66, cubic=True)

generator.set_materials(Si, Ge)

generator.set_surface_properties(
    miller_lw = [ 1, 1, 0 ],
    miller_up = [ 1, 1, 0 ],
)

structures = generator.generate(calc=calc)

for structure in structures:
    structure.calc = SinglePointCalculator(
        structure,
        energy=structure.get_potential_energy(),
        forces=structure.get_forces()
    )

write('structures.traj', structures)