@mat3ra/made 2025.8.5-0 → 2025.8.7-1

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2025.8.5-0",
+    "version": "2025.8.7-1",
     "description": "MAterials DEsign library",
     "scripts": {
         "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",

package/pyproject.toml

@@ -19,7 +19,7 @@ dependencies = [
     # new verison of numpy==2.0.0 is not handled by pymatgen yet
     "numpy<=1.26.4",
     "mat3ra-utils",
-    "mat3ra-esse>=2025.7.29.post0",
+    "mat3ra-esse @ git+https://github.com/Exabyte-io/esse.git@fe1c134459a1a1fe6646bb0d82a075db256cb09c",
     "mat3ra-code"
 
 ]

package/src/py/mat3ra/made/lattice.py

@@ -88,9 +88,17 @@ class Lattice(RoundNumericValuesMixin, LatticeSchemaVectorless, InMemoryEntityPy
         a = np.linalg.norm(vectors[0])
         b = np.linalg.norm(vectors[1])
         c = np.linalg.norm(vectors[2])
-        alpha = np.degrees(np.arccos(np.dot(vectors[1], vectors[2]) / (b * c)))
-        beta = np.degrees(np.arccos(np.dot(vectors[0], vectors[2]) / (a * c)))
-        gamma = np.degrees(np.arccos(np.dot(vectors[0], vectors[1]) / (a * b)))
+        bc = b * c
+        ac = a * c
+        ab = a * b
+
+        if bc == 0 or ac == 0 or ab == 0:
+            print("Vectors:", vectors)
+            raise ValueError("Vectors must not be zero vectors.")
+
+        alpha = np.degrees(np.arccos(np.dot(vectors[1], vectors[2]) / bc))
+        beta = np.degrees(np.arccos(np.dot(vectors[0], vectors[2]) / ac))
+        gamma = np.degrees(np.arccos(np.dot(vectors[0], vectors[1]) / ab))
 
         return cls(
             a=float(a),

package/src/py/mat3ra/made/tools/__init__.py

@@ -1,28 +0,0 @@
-from .bond_directions.bond_directions import BondDirections
-from .bond_directions.bond_directions_for_element_list import BondDirectionsForElementList
-from .bond_directions.bond_directions_templates_enum import BondDirectionsTemplatesEnum
-from .bond_directions.bond_directions_templates_for_element import BondDirectionsTemplatesForElement
-from .crystal_site.crystal_site import CrystalSite
-from .crystal_site.crystal_site_list import CrystalSiteList
-from .modify import (
-    add_vacuum,
-    add_vacuum_sides,
-    filter_by_box,
-    filter_by_circle_projection,
-    filter_by_condition_on_coordinates,
-    filter_by_ids,
-    filter_by_label,
-    filter_by_layers,
-    filter_by_rectangle_projection,
-    filter_by_sphere,
-    filter_by_triangle_projection,
-    interface_displace_part,
-    interface_get_part,
-    remove_vacuum,
-    rotate,
-    translate_by_vector,
-    translate_to_center,
-    translate_to_z_level,
-    wrap_to_unit_cell,
-)
-from .optimize import evaluate_calculator_on_xy_grid

package/src/py/mat3ra/made/tools/analyze/__init__.py

@@ -5,7 +5,7 @@ from mat3ra.made.material import Material
 from pydantic import BaseModel
 from scipy.spatial.distance import pdist
 
-from ..build.metadata.material_with_build_metadata import MaterialWithBuildMetadata
+from ..build_components.metadata.material_with_build_metadata import MaterialWithBuildMetadata
 from .other import get_chemical_formula_empirical
 from .utils import decorator_perform_operation_in_cartesian_coordinates
 

package/src/py/mat3ra/made/tools/analyze/build_metadata_analyzer.py

@@ -2,7 +2,7 @@ from __future__ import annotations
 
 from typing import Generic, Type, TypeVar
 
-from ..build import BuildMetadata, MaterialWithBuildMetadata
+from ..build_components.metadata import BuildMetadata, MaterialWithBuildMetadata
 from . import BaseMaterialAnalyzer
 
 TypeConfiguration = TypeVar("TypeConfiguration")

package/src/py/mat3ra/made/tools/analyze/crystal_site/adatom_crystal_site_material_analyzer.py

@@ -1,10 +1,12 @@
 from typing import List
 
 from mat3ra.made.material import Material
+from mat3ra.made.tools.build.pristine_structures.two_dimensional.slab.builder import SlabBuilder
 
-from ...build import MaterialWithBuildMetadata
-from ...build.defect.slab.helpers import recreate_slab_with_fractional_layers
-from ...build.slab.slab.builder import SlabBuilder
+from ...build_components.entities.reusable.two_dimensional.slab_stack.helpers import (
+    recreate_slab_with_fractional_layers,
+)
+from ...build_components.metadata import MaterialWithBuildMetadata
 from .adatom_material_analyzer import AdatomMaterialAnalyzer
 from .crystal_site_analyzer import CrystalSiteAnalyzer
 

package/src/py/mat3ra/made/tools/analyze/crystal_site/adatom_material_analyzer.py

@@ -2,11 +2,11 @@ from typing import List
 
 from mat3ra.esse.models.materials_category_components.entities.core.zero_dimensional.atom import AtomSchema
 
-from ...build import MaterialWithBuildMetadata
-from ...build.defect.point.atom_at_coordinate.builder import AtomAtCoordinateBuilder
-from ...build.defect.point.atom_at_coordinate.configuration import AtomAtCoordinateConfiguration
-from ...build.vacuum.builder import VacuumBuilder
-from ...build.vacuum.configuration import VacuumConfiguration
+from ...build_components.entities.core.two_dimensional.vacuum.builder import VacuumBuilder
+from ...build_components.entities.core.two_dimensional.vacuum.configuration import VacuumConfiguration
+from ...build_components.entities.core.zero_dimensional.atom.builder import AtomAtCoordinateBuilder
+from ...build_components.entities.core.zero_dimensional.atom.configuration import AtomAtCoordinateConfiguration
+from ...build_components.metadata import MaterialWithBuildMetadata
 from ..slab import SlabMaterialAnalyzer
 
 

package/src/py/mat3ra/made/tools/analyze/crystal_site/crystal_site_analyzer.py

@@ -1,7 +1,7 @@
 from typing import List
 
 from ....utils import get_center_of_coordinates
-from ...build.supercell.helpers import create_supercell
+from ...build_components.entities.reusable.three_dimensional.supercell.helpers import create_supercell
 from ...modify import filter_by_condition_on_coordinates
 from ...utils import transform_coordinate_to_supercell
 from .. import BaseMaterialAnalyzer

package/src/py/mat3ra/made/tools/analyze/interface/grain_boundary.py

@@ -6,9 +6,9 @@ from mat3ra.esse.models.materials_category_components.entities.auxiliary.two_dim
     SupercellMatrix2DSchema,
 )
 from mat3ra.made.material import Material
+from mat3ra.made.tools.build.pristine_structures.two_dimensional.slab.configuration import SlabConfiguration
 from pydantic import model_validator
 
-from ...build.slab.slab.configuration import SlabConfiguration
 from .utils.holders import MatchedSubstrateFilmConfigurationHolder
 from .zsl import ZSLInterfaceAnalyzer
 

package/src/py/mat3ra/made/tools/analyze/interface/simple.py

@@ -7,11 +7,13 @@ from mat3ra.esse.models.core.abstract.matrix_3x3 import Matrix3x3Schema
 from mat3ra.esse.models.materials_category_components.entities.auxiliary.two_dimensional.supercell_matrix_2d import (
     SupercellMatrix2DSchema,
 )
+from mat3ra.made.tools.build.pristine_structures.two_dimensional.slab.build_parameters import SlabBuilderParameters
+from mat3ra.made.tools.build.pristine_structures.two_dimensional.slab.builder import SlabBuilder
+from mat3ra.made.tools.build.pristine_structures.two_dimensional.slab.configuration import SlabConfiguration
 
-from ...build.slab.slab.build_parameters import SlabBuilderParameters
-from ...build.slab.slab.builder import SlabBuilder
-from ...build.slab.slab.configuration import SlabConfiguration
-from ...build.slab.strained_supercell_slab.configuration import SlabStrainedSupercellConfiguration
+from ...build.pristine_structures.two_dimensional.slab_strained_supercell.configuration import (
+    SlabStrainedSupercellConfiguration,
+)
 from ..interface.utils.holders import MatchedSubstrateFilmConfigurationHolder
 
 

package/src/py/mat3ra/made/tools/analyze/interface/twisted_nanoribbons.py

@@ -1,9 +1,10 @@
 from typing import Tuple
 
 from mat3ra.made.material import Material
+from mat3ra.made.tools.build.pristine_structures.two_dimensional.slab.configuration import SlabConfiguration
 
-from ...build.slab.slab.configuration import SlabConfiguration
-from ...modify import rotate, translate_to_center
+from ...modify import translate_to_center
+from ...operations.core.unary import rotate
 from ..other import get_surface_area
 from . import InterfaceAnalyzer
 from .utils.holders import MatchedSubstrateFilmConfigurationHolder

package/src/py/mat3ra/made/tools/analyze/interface/utils/holders.py

@@ -2,7 +2,9 @@ from typing import Optional
 
 from mat3ra.code.entity import InMemoryEntityPydantic
 
-from ....build.slab.strained_supercell_slab.configuration import SlabStrainedSupercellConfiguration
+from ....build.pristine_structures.two_dimensional.slab_strained_supercell.configuration import (
+    SlabStrainedSupercellConfiguration,
+)
 
 
 class MatchedSubstrateFilmConfigurationHolder(InMemoryEntityPydantic):

package/src/py/mat3ra/made/tools/analyze/interface/zsl.py

@@ -8,11 +8,11 @@ from mat3ra.esse.models.core.abstract.matrix_3x3 import Matrix3x3Schema
 from mat3ra.esse.models.materials_category_components.entities.auxiliary.two_dimensional.supercell_matrix_2d import (
     SupercellMatrix2DSchema,
 )
+from mat3ra.made.tools.build.pristine_structures.two_dimensional.slab.builder import SlabBuilder
 from mat3ra.utils.matrix import convert_2x2_to_3x3
 from pymatgen.analysis.interfaces.coherent_interfaces import ZSLGenerator as PymatgenZSLGenerator
 
-from ...build import MaterialWithBuildMetadata
-from ...build.slab.slab.builder import SlabBuilder
+from ...build_components import MaterialWithBuildMetadata
 from ..interface.simple import InterfaceAnalyzer
 from ..interface.utils.holders import MatchedSubstrateFilmConfigurationHolder
 from ..utils import calculate_von_mises_strain

package/src/py/mat3ra/made/tools/analyze/lattice.py

@@ -1,4 +1,4 @@
-from ..build import MaterialWithBuildMetadata
+from ..build_components.metadata import MaterialWithBuildMetadata
 from ..convert import from_pymatgen, to_pymatgen
 from ..third_party import PymatgenSpacegroupAnalyzer
 from . import BaseMaterialAnalyzer

package/src/py/mat3ra/made/tools/analyze/lattice_planes.py

@@ -4,7 +4,7 @@ from mat3ra.code.vector import Vector3D
 from mat3ra.esse.models.core.abstract.matrix_3x3 import Matrix3x3Schema
 from mat3ra.made.material import Material
 
-from ..build import MaterialWithBuildMetadata
+from ..build_components.metadata import MaterialWithBuildMetadata
 from ..convert import from_pymatgen, to_pymatgen
 from ..entities import MillerIndices, Termination, TerminationHolder
 from ..third_party import PymatgenSlab, PymatgenSlabGenerator, label_pymatgen_slab_termination

package/src/py/mat3ra/made/tools/analyze/material.py

@@ -5,7 +5,9 @@ from mat3ra.code.array_with_ids import ArrayWithIds
 from mat3ra.made.material import Material
 from scipy.spatial._ckdtree import cKDTree
 
-from .. import BondDirections, BondDirectionsTemplatesForElement, CrystalSite, CrystalSiteList
+from ..bond_directions.bond_directions import BondDirections
+from ..bond_directions.bond_directions_templates_for_element import BondDirectionsTemplatesForElement
+from ..build_components.entities.auxiliary.zero_dimensional.crystal_site import CrystalSite, CrystalSiteList
 from .rdf import RadialDistributionFunction
 from .utils import decorator_handle_periodic_boundary_conditions
 

package/src/py/mat3ra/made/tools/analyze/other.py

@@ -2,10 +2,10 @@ from typing import Callable, List, Literal, Optional
 
 import numpy as np
 from mat3ra.made.material import Material
+from mat3ra.made.tools.build.processed_structures.two_dimensional.passivation.enums import SurfaceTypesEnum
 from scipy.spatial import cKDTree
 
 from ..convert import decorator_convert_material_args_kwargs_to_atoms, to_pymatgen
-from ..enums import SurfaceTypesEnum
 from ..third_party import ASEAtoms, PymatgenIStructure
 from ..utils import decorator_convert_position_to_coordinate
 from .utils import decorator_handle_periodic_boundary_conditions

package/src/py/mat3ra/made/tools/analyze/slab.py

@@ -2,12 +2,12 @@ from __future__ import annotations
 
 from typing import Type
 
+from mat3ra.made.tools.build.pristine_structures.two_dimensional.slab.build_parameters import SlabBuilderParameters
+from mat3ra.made.tools.build.pristine_structures.two_dimensional.slab.configuration import SlabConfiguration
 from mat3ra.made.utils import adjust_material_cell_to_set_gap_along_direction, get_atomic_coordinates_extremum
 
-from ..build import MaterialWithBuildMetadata
-from ..build.slab.slab.build_parameters import SlabBuilderParameters
-from ..build.slab.slab.configuration import SlabConfiguration
-from ..build.vacuum.configuration import VacuumConfiguration
+from ..build_components.entities.core.two_dimensional.vacuum.configuration import VacuumConfiguration
+from ..build_components.metadata import MaterialWithBuildMetadata
 from .build_metadata_analyzer import BuildMetadataAnalyzer
 from .crystal_site.crystal_site_analyzer import CrystalSiteAnalyzer
 

package/src/py/mat3ra/made/tools/bond_directions/bond_directions_for_element_list.py

@@ -1,6 +1,6 @@
 from typing import List
 
-from .bond_directions_templates_for_element import BondDirectionsTemplatesForElement
+from ...bond_directions.bond_directions_templates_for_element import BondDirectionsTemplatesForElement
 
 
 class BondDirectionsForElementList(List[BondDirectionsTemplatesForElement]):

package/src/py/mat3ra/made/tools/build/__init__.py

@@ -1,5 +1,9 @@
-from .metadata import BuildMetadata, MaterialBuildMetadata, MaterialWithBuildMetadata
-from .base import (
+from ..build_components.metadata import (
+    BuildMetadata,
+    MaterialBuildMetadata,
+    MaterialWithBuildMetadata,
+)
+from ..build_components import (
     BaseConfigurationPydantic,
     BaseBuilderParameters,
     BaseSingleBuilder,
@@ -7,3 +11,15 @@ from .base import (
     TypeBuildParameters,
     BaseConfigurationPydanticChild,
 )
+
+__all__ = [
+    "BuildMetadata",
+    "MaterialBuildMetadata",
+    "MaterialWithBuildMetadata",
+    "BaseConfigurationPydantic",
+    "BaseBuilderParameters",
+    "BaseSingleBuilder",
+    "TypeConfiguration",
+    "TypeBuildParameters",
+    "BaseConfigurationPydanticChild",
+]

package/src/py/mat3ra/made/tools/build/{interface → compound_pristine_structures/two_dimensional/interface}/__init__.py

@@ -2,26 +2,22 @@ from .base import (
     InterfaceConfiguration,
     InterfaceBuilder,
     InterfaceBuilderParameters,
-    create_simple_interface_between_slabs,
-)
-from .zsl import (
-    create_zsl_interface,
-    create_zsl_interface_between_slabs,
+    create_interface_simple_between_slabs,
 )
 from .commensurate import (
-    create_commensurate_interface,
+    create_interface_commensurate,
     get_commensurate_strained_configurations,
 )
+from .enums import StrainModes
 from .twisted import (
     TwistedNanoribbonsInterfaceConfiguration,
-    create_twisted_interface,
+    create_interface_twisted,
 )
-from .utils import (
-    get_optimal_film_displacement,
-    get_slab,
-    remove_duplicate_interfaces,
+from .utils import get_optimal_film_displacement, get_slab, remove_duplicate_interfaces
+from .zsl import (
+    create_interface_zsl,
+    create_interface_zsl_between_slabs,
 )
-from .enums import StrainModes
 
 __all__ = [
     # Base interface classes
@@ -29,16 +25,16 @@ __all__ = [
     "InterfaceBuilder",
     "InterfaceBuilderParameters",
     # Simple interface
-    "create_simple_interface_between_slabs",
+    "create_interface_simple_between_slabs",
     # ZSL interface
-    "create_zsl_interface",
-    "create_zsl_interface_between_slabs",
+    "create_interface_zsl",
+    "create_interface_zsl_between_slabs",
     # Commensurate interface
-    "create_commensurate_interface",
+    "create_interface_commensurate",
     "get_commensurate_strained_configurations",
     # Twisted interface
     "TwistedNanoribbonsInterfaceConfiguration",
-    "create_twisted_interface",
+    "create_interface_twisted",
     # Utilities
     "get_optimal_film_displacement",
     "get_slab",

package/src/py/mat3ra/made/tools/build/{interface → compound_pristine_structures/two_dimensional/interface}/base/__init__.py

@@ -1,11 +1,11 @@
 from .configuration import InterfaceConfiguration
 from .builder import InterfaceBuilder
 from .build_parameters import InterfaceBuilderParameters
-from .helpers import create_simple_interface_between_slabs
+from .helpers import create_interface_simple_between_slabs
 
 __all__ = [
     "InterfaceConfiguration",
     "InterfaceBuilder",
     "InterfaceBuilderParameters",
-    "create_simple_interface_between_slabs",
+    "create_interface_simple_between_slabs",
 ]

package/src/py/mat3ra/made/tools/build/{interface → compound_pristine_structures/two_dimensional/interface}/base/builder.py

@@ -1,26 +1,24 @@
-from typing import Optional, Any, Type, Union
+from typing import Optional, Any, Type, Union, cast
 
 import numpy as np
 
 from mat3ra.made.material import Material
-from .configuration import InterfaceConfiguration
+from mat3ra.made.utils import AXIS_TO_INDEX_MAP
 from .build_parameters import InterfaceBuilderParameters
-from ... import MaterialWithBuildMetadata, TypeConfiguration
-from ...slab.strained_supercell_slab.builder import SlabStrainedSupercellBuilder
-from ...slab.strained_supercell_slab.configuration import SlabStrainedSupercellConfiguration
-from ...stack.builder import StackNComponentsBuilder
-from ...stack.configuration import StackConfiguration
-from ....analyze import BaseMaterialAnalyzer
-from ....analyze.lattice import get_material_with_primitive_lattice
-from ....convert.interface_parts_enum import InterfacePartsEnum
-from ....modify import (
-    translate_by_vector,
-    wrap_to_unit_cell,
-    translate_to_center,
+from .configuration import InterfaceConfiguration
+from .....pristine_structures.two_dimensional.slab_strained_supercell.builder import SlabStrainedSupercellBuilder
+from .....pristine_structures.two_dimensional.slab_strained_supercell.configuration import (
+    SlabStrainedSupercellConfiguration,
 )
-from ....operations.core.unary import supercell
-from ....operations.core.utils import should_skip_stacking
-from .....utils import AXIS_TO_INDEX_MAP
+from ......analyze import BaseMaterialAnalyzer
+from ......analyze.lattice import get_material_with_primitive_lattice
+from ......build_components import MaterialWithBuildMetadata
+from ......build_components.operations.core.combinations.stack.builder import StackNComponentsBuilder
+from ......build_components.operations.core.combinations.stack.configuration import StackConfiguration
+from ......convert.interface_parts_enum import InterfacePartsEnum
+from ......modify import translate_by_vector, translate_to_center, wrap_to_unit_cell
+from ......operations.core.unary import supercell
+from ......operations.core.utils import should_skip_stacking
 
 
 class InterfaceBuilder(StackNComponentsBuilder):
@@ -40,7 +38,7 @@ class InterfaceBuilder(StackNComponentsBuilder):
             SlabStrainedSupercellConfiguration: SlabStrainedSupercellBuilder,
         }
 
-    def _generate(self, configuration: TypeConfiguration) -> MaterialWithBuildMetadata:
+    def _generate(self, configuration: InterfaceConfiguration) -> MaterialWithBuildMetadata:
         film_material = self._stack_component_to_material(configuration.film_configuration, configuration)
         substrate_material = self._stack_component_to_material(configuration.substrate_configuration, configuration)
 
@@ -80,9 +78,10 @@ class InterfaceBuilder(StackNComponentsBuilder):
         self,
         material: MaterialWithBuildMetadata,
         post_process_parameters: Optional[Any],
-        configuration: Optional[TypeConfiguration] = None,
+        configuration: Optional[InterfaceConfiguration] = None,
     ) -> MaterialWithBuildMetadata:
-        if self.build_parameters.make_primitive:
+        build_params = cast(InterfaceBuilderParameters, self.build_parameters)
+        if build_params.make_primitive:
             # TODO: check that this doesn't warp material or flip it -- otherwise raise and skip
             primitive_material = get_material_with_primitive_lattice(material, return_original_if_not_reduced=True)
 
@@ -115,7 +114,7 @@ class InterfaceBuilder(StackNComponentsBuilder):
         return f"Interface, Strain {strain:.3f}pct"
 
     def _update_material_name(
-        self, material: Union[Material, MaterialWithBuildMetadata], configuration: TypeConfiguration
+        self, material: Union[Material, MaterialWithBuildMetadata], configuration: InterfaceConfiguration
     ) -> MaterialWithBuildMetadata:
         base_name = self.get_base_name_from_configuration(
             configuration.film_configuration, configuration.substrate_configuration

package/src/py/mat3ra/made/tools/build/{interface → compound_pristine_structures/two_dimensional/interface}/base/configuration.py

@@ -5,11 +5,13 @@ from mat3ra.esse.models.materials_category.compound_pristine_structures.two_dime
     InterfaceConfigurationSchema,
 )
 
-from ....utils import unwrap
-from ...slab.strained_supercell_slab.configuration import SlabStrainedSupercellConfiguration
-from ...stack.configuration import StackConfiguration
-from ...vacuum.configuration import VacuumConfiguration
-from ....analyze.utils import calculate_von_mises_strain
+from .....pristine_structures.two_dimensional.slab_strained_supercell.configuration import (
+    SlabStrainedSupercellConfiguration,
+)
+from ......analyze.utils import calculate_von_mises_strain
+from ......build_components.entities.core.two_dimensional.vacuum.configuration import VacuumConfiguration
+from ......build_components.operations.core.combinations.stack.configuration import StackConfiguration
+from ......utils import unwrap
 
 
 class InterfaceConfiguration(StackConfiguration, InterfaceConfigurationSchema):
@@ -21,6 +23,7 @@ class InterfaceConfiguration(StackConfiguration, InterfaceConfigurationSchema):
         ]
     ]
     xy_shift: List[float] = InterfaceConfigurationSchema.model_fields["xy_shift"].default  # in Angstroms
+
     type: str = "InterfaceConfiguration"
 
     @property

package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/base/helpers.py

@@ -0,0 +1,134 @@
+from typing import List, Optional, Tuple, Union
+
+from mat3ra.code.array_with_ids import ArrayWithIds
+
+from mat3ra.made.material import Material
+from .build_parameters import InterfaceBuilderParameters
+from .builder import InterfaceBuilder
+from .configuration import InterfaceConfiguration
+from ......analyze.interface import InterfaceAnalyzer
+from ......analyze.slab import SlabMaterialAnalyzer
+from ......build.pristine_structures.two_dimensional.slab.helpers import create_slab
+from ......build_components import MaterialWithBuildMetadata
+from ......build_components.entities.core.two_dimensional.vacuum.configuration import VacuumConfiguration
+
+
+def create_interface_simple_between_slabs(
+    substrate_slab: MaterialWithBuildMetadata,
+    film_slab: MaterialWithBuildMetadata,
+    gap: Optional[float] = None,
+    vacuum: float = 10.0,
+    xy_shift: List[float] = [0, 0],
+    reduce_result_cell_to_primitive: bool = False,
+) -> Material:
+    """
+    Create an interface between two slab materials with specified parameters.
+    No strain matching is performed, the interface is created as a simple stack of two slabs.
+
+    Args:
+        substrate_slab (MaterialWithBuildMetadata): Substrate slab material.
+        film_slab (MaterialWithBuildMetadata): Film slab material.
+        gap (Optional[float]): Gap between the two materials, in Angstroms.
+            Distance between top most atom of the substrate and bottom most atom of the film.
+        vacuum (float): Size of the vacuum layer in Angstroms.
+        xy_shift (List[float]): Shift in x and y directions, in Angstroms.
+
+    Returns:
+        Material: The interface material.
+    """
+    substrate_analyzer = SlabMaterialAnalyzer(material=substrate_slab)
+    film_analyzer = SlabMaterialAnalyzer(material=film_slab)
+
+    analyzer = InterfaceAnalyzer(
+        substrate_slab_configuration=substrate_analyzer.build_configuration,
+        film_slab_configuration=film_analyzer.build_configuration,
+        substrate_build_parameters=substrate_analyzer.build_parameters,
+        film_build_parameters=film_analyzer.build_parameters,
+    )
+
+    film_configuration = analyzer.film_strained_configuration
+    substrate_configuration = analyzer.substrate_strained_configuration
+    vacuum_configuration = VacuumConfiguration(
+        size=vacuum,
+    )
+
+    config = InterfaceConfiguration(
+        stack_components=[substrate_configuration, film_configuration, vacuum_configuration],
+        xy_shift=xy_shift,
+        gaps=ArrayWithIds.from_values([gap]),
+    )
+    builder = InterfaceBuilder(
+        build_parameters=InterfaceBuilderParameters(make_primitive=reduce_result_cell_to_primitive)
+    )
+    interface = builder.get_material(config)
+    return interface
+
+
+def create_interface_simple(
+    substrate_crystal: Union[Material, MaterialWithBuildMetadata],
+    film_crystal: Union[Material, MaterialWithBuildMetadata],
+    substrate_miller_indices: Tuple[int, int, int] = (0, 0, 1),
+    film_miller_indices: Tuple[int, int, int] = (0, 0, 1),
+    substrate_number_of_layers: int = 1,
+    film_number_of_layers: int = 1,
+    substrate_termination_formula: Optional[str] = None,
+    film_termination_formula: Optional[str] = None,
+    substrate_xy_supercell_matrix: List[List[int]] = [[1, 0], [0, 1]],
+    film_xy_supercell_matrix: List[List[int]] = [[1, 0], [0, 1]],
+    gap: Optional[float] = None,
+    vacuum: float = 10.0,
+    xy_shift: List[float] = [0, 0],
+    use_conventional_cell: bool = True,
+    reduce_result_cell_to_primitive: bool = False,
+) -> Material:
+    """
+    Create an interface between two crystal materials by first creating slabs and then stacking them.
+    No strain matching is performed, the interface is created as a simple stack of two slabs.
+
+    Args:
+        substrate_crystal (Union[Material, MaterialWithBuildMetadata]): Substrate crystal material.
+        film_crystal (Union[Material, MaterialWithBuildMetadata]): Film crystal material.
+        substrate_miller_indices (Tuple[int, int, int]): Miller indices for the substrate slab surface.
+        film_miller_indices (Tuple[int, int, int]): Miller indices for the film slab surface.
+        substrate_number_of_layers (int): Number of atomic layers in the substrate slab.
+        film_number_of_layers (int): Number of atomic layers in the film slab.
+        substrate_termination_formula (Optional[str]): Formula of the termination for substrate slab.
+        film_termination_formula (Optional[str]): Formula of the termination for film slab.
+        substrate_xy_supercell_matrix (List[List[int]]): Supercell matrix for substrate slab xy plane.
+        film_xy_supercell_matrix (List[List[int]]): Supercell matrix for film slab xy plane.
+        gap (Optional[float]): Gap between the two materials, in Angstroms.
+        vacuum (float): Size of the vacuum layer in Angstroms.
+        xy_shift (List[float]): Shift in x and y directions, in Angstroms.
+        use_conventional_cell (bool): Whether to use conventional cell for crystals.
+        reduce_result_cell_to_primitive (bool): Whether to reduce result cell to primitive.
+
+    Returns:
+        Material: The interface material.
+    """
+    substrate_slab = create_slab(
+        crystal=substrate_crystal,
+        miller_indices=substrate_miller_indices,
+        number_of_layers=substrate_number_of_layers,
+        vacuum=0,
+        termination_formula=substrate_termination_formula,
+        xy_supercell_matrix=substrate_xy_supercell_matrix,
+        use_conventional_cell=use_conventional_cell,
+    )
+    film_slab = create_slab(
+        crystal=film_crystal,
+        miller_indices=film_miller_indices,
+        number_of_layers=film_number_of_layers,
+        vacuum=0,
+        termination_formula=film_termination_formula,
+        xy_supercell_matrix=film_xy_supercell_matrix,
+        use_conventional_cell=use_conventional_cell,
+    )
+
+    return create_interface_simple_between_slabs(
+        substrate_slab=substrate_slab,
+        film_slab=film_slab,
+        gap=gap,
+        vacuum=vacuum,
+        xy_shift=xy_shift,
+        reduce_result_cell_to_primitive=reduce_result_cell_to_primitive,
+    )

package/src/py/mat3ra/made/tools/build/compound_pristine_structures/two_dimensional/interface/commensurate/__init__.py

@@ -0,0 +1,6 @@
+from .helpers import create_interface_commensurate, get_commensurate_strained_configurations
+
+__all__ = [
+    "create_interface_commensurate",
+    "get_commensurate_strained_configurations",
+]