@mat3ra/made 2025.4.30-0 → 2025.5.13-0

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2025.4.30-0",
+    "version": "2025.5.13-0",
     "description": "MAterials DEsign library",
     "scripts": {
         "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",
@@ -32,9 +32,9 @@
         "@babel/preset-react": "^7.16.7",
         "@babel/register": "^7.22.15",
         "@babel/runtime-corejs3": "^7.16.8",
-        "@exabyte-io/eslint-config": "^2023.8.29-1",
+        "@exabyte-io/eslint-config": "2025.5.13-0",
         "@mat3ra/code": "2025.4.27-0",
-        "@mat3ra/esse": "2025.4.22-0",
+        "@mat3ra/esse": "2025.5.13-0",
         "@mat3ra/tsconfig": "2024.6.3-0",
         "@mat3ra/utils": "2025.4.14-0",
         "@types/crypto-js": "^4.2.2",

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",
+    "mat3ra-esse @ git+https://github.com/Exabyte-io/esse.git@347180df586aa7629629749943c02a22136dc3d9",
     "mat3ra-code",
 ]
 

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

@@ -2,8 +2,7 @@ from typing import Any, Dict, List, Optional, Union
 
 from mat3ra.code.array_with_ids import ArrayWithIds
 from mat3ra.code.entity import InMemoryEntityPydantic
-from mat3ra.esse.models.material import BasisSchema
-from mat3ra.esse.models.material import BasisUnitsEnum
+from mat3ra.esse.models.material import BasisSchema, BasisUnitsEnum
 from mat3ra.made.basis.coordinates import Coordinates
 from mat3ra.made.cell import Cell
 from mat3ra.made.utils import get_overlapping_coordinates

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

@@ -6,7 +6,6 @@ from mat3ra.code.entity import InMemoryEntityPydantic
 from mat3ra.esse.models.properties_directory.structural.lattice.lattice_bravais import (
     LatticeImplicitSchema as LatticeBravaisSchema,
 )
-
 from mat3ra.esse.models.properties_directory.structural.lattice.lattice_bravais import (
     LatticeTypeEnum,
     LatticeUnitsSchema,

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

@@ -1,6 +1,6 @@
 from typing import List, Optional, Any
 
-from mat3ra.code.entity import InMemoryEntity
+from mat3ra.code.entity import InMemoryEntityPydantic, InMemoryEntity
 from pydantic import BaseModel
 
 from ...material import Material
@@ -23,6 +23,19 @@ class BaseConfiguration(BaseModel, InMemoryEntity):
         raise NotImplementedError
 
 
+class BaseConfigurationPydantic(InMemoryEntityPydantic):
+    """
+    Base class for material build configurations.
+    This class provides an interface for defining the configuration parameters.
+    """
+
+    type: str = "BaseConfiguration"
+
+    # TODO: remove this in the next PR
+    def to_json(self):  # typing: ignore
+        return self.to_dict()
+
+
 class BaseSelectorParameters(BaseModel):
     default_index: int = 0
 

package/src/py/mat3ra/made/tools/build/defect/builders.py

@@ -198,7 +198,7 @@ class SlabDefectBuilder(DefectBuilder):
         if build_config["type"] != "SlabConfiguration":
             raise ValueError("Material is not a slab.")
         build_config.pop("type")
-        build_config["thickness"] = build_config["thickness"] + added_thickness
+        build_config["number_of_layers"] = build_config["number_of_layers"] + added_thickness
 
         new_slab_config = SlabConfiguration(**build_config)
         material_with_additional_layers = create_slab(new_slab_config, termination)

package/src/py/mat3ra/made/tools/build/grain_boundary/builders.py

@@ -65,7 +65,7 @@ class SlabGrainBoundaryBuilder(ZSLStrainMatchingInterfaceBuilder):
                 bulk=interface,
                 vacuum=configuration.slab_configuration.vacuum,
                 miller_indices=configuration.slab_configuration.miller_indices,
-                thickness=configuration.slab_configuration.thickness,
+                number_of_layers=configuration.slab_configuration.number_of_layers,
                 use_conventional_cell=False,  # Keep false to prevent Pymatgen from simplifying the interface
                 use_orthogonal_z=True,
             )

package/src/py/mat3ra/made/tools/build/interface/builders.py

@@ -193,8 +193,8 @@ class ZSLStrainMatchingInterfaceBuilder(ConvertGeneratedItemsPymatgenStructureMi
             termination=termination_pair.to_pymatgen(),
             gap=configuration.distance_z,
             vacuum_over_film=configuration.vacuum,
-            film_thickness=configuration.film_configuration.thickness,
-            substrate_thickness=configuration.substrate_configuration.thickness,
+            film_thickness=configuration.film_configuration.number_of_layers,
+            substrate_thickness=configuration.substrate_configuration.number_of_layers,
             in_layers=True,
         )
 

package/src/py/mat3ra/made/tools/build/nanoparticle/builders.py

@@ -37,7 +37,7 @@ class SlabBasedNanoparticleBuilder(BaseBuilder):
         slab_config = SlabConfiguration(
             bulk=config.material,
             miller_indices=config.orientation_z,
-            thickness=config.supercell_size,
+            number_of_layers=config.supercell_size,
             use_conventional_cell=True,
             use_orthogonal_z=True,
             make_primitive=False,

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

@@ -1,7 +1,7 @@
 from typing import List, Optional
 
 from mat3ra.made.material import Material
-from .builders import SlabBuilder, SlabSelectorParameters, PymatgenSlabGeneratorParameters
+from .builders import SlabBuilder, SlabSelectorParameters, SlabBuilderParameters
 from .configuration import SlabConfiguration
 from .termination import Termination
 
@@ -9,7 +9,7 @@ CACHED_BUILDER = None
 
 
 def get_terminations(
-    configuration: SlabConfiguration, build_parameters: Optional[PymatgenSlabGeneratorParameters] = None
+    configuration: SlabConfiguration, build_parameters: Optional[SlabBuilderParameters] = None
 ) -> List[Termination]:
     global CACHED_BUILDER
     CACHED_BUILDER = SlabBuilder(build_parameters=build_parameters)
@@ -19,7 +19,7 @@ def get_terminations(
 def create_slab(
     configuration: SlabConfiguration,
     termination: Optional[Termination] = None,
-    build_parameters: Optional[PymatgenSlabGeneratorParameters] = None,
+    build_parameters: Optional[SlabBuilderParameters] = None,
     use_cached_builder: bool = True,
 ) -> Material:
     builder = (

package/src/py/mat3ra/made/tools/build/slab/builders.py

@@ -1,17 +1,17 @@
 from typing import List, Optional
+
 from pydantic import BaseModel
 
 from mat3ra.made.material import Material
-
-from ...modify import add_vacuum
-from ...third_party import PymatgenSlab, PymatgenSlabGenerator, label_pymatgen_slab_termination
+from .configuration import SlabConfiguration
+from .termination import Termination
+from ..supercell import create_supercell
 from ...analyze.other import get_chemical_formula
-from ...convert import to_pymatgen
 from ...build import BaseBuilder
 from ...build.mixins import ConvertGeneratedItemsPymatgenStructureMixin
-from ..supercell import create_supercell
-from .configuration import SlabConfiguration
-from .termination import Termination
+from ...convert import to_pymatgen
+from ...modify import add_vacuum
+from ...third_party import PymatgenSlab, PymatgenSlabGenerator, label_pymatgen_slab_termination
 
 
 class SlabSelectorParameters(BaseModel):
@@ -26,19 +26,23 @@ class PymatgenSlabGeneratorParameters(BaseModel):
     symmetrize: bool = True
 
 
+class SlabBuilderParameters(PymatgenSlabGeneratorParameters):
+    pass
+
+
 class SlabBuilder(ConvertGeneratedItemsPymatgenStructureMixin, BaseBuilder):
-    build_parameters: Optional[PymatgenSlabGeneratorParameters] = None
+    build_parameters: Optional[SlabBuilderParameters] = None
     _ConfigurationType: type(SlabConfiguration) = SlabConfiguration  # type: ignore
     _GeneratedItemType: PymatgenSlab = PymatgenSlab  # type: ignore
     _SelectorParametersType: type(SlabSelectorParameters) = SlabSelectorParameters  # type: ignore
     __configuration: SlabConfiguration
 
     def _generate(self, configuration: _ConfigurationType) -> List[_GeneratedItemType]:  # type: ignore
-        build_parameters = self.build_parameters or PymatgenSlabGeneratorParameters()
+        build_parameters = self.build_parameters or SlabBuilderParameters()
         generator = PymatgenSlabGenerator(
             initial_structure=to_pymatgen(configuration.bulk),
             miller_index=configuration.miller_indices,
-            min_slab_size=configuration.thickness,
+            min_slab_size=configuration.number_of_layers,
             min_vacuum_size=build_parameters.min_vacuum_size,
             in_unit_planes=build_parameters.in_unit_planes,
             reorient_lattice=build_parameters.reorient_lattice,
@@ -61,7 +65,7 @@ class SlabBuilder(ConvertGeneratedItemsPymatgenStructureMixin, BaseBuilder):
     def _post_process(self, items: List[_GeneratedItemType], post_process_parameters=None) -> List[Material]:
         materials = super()._post_process(items, post_process_parameters)
         materials = [create_supercell(material, self.__configuration.xy_supercell_matrix) for material in materials]
-        build_parameters = self.build_parameters or PymatgenSlabGeneratorParameters()
+        build_parameters = self.build_parameters or SlabBuilderParameters()
 
         # Adding total vacuum to be exactly as specified in configuration, including already added vacuum
         added_vacuum = (

package/src/py/mat3ra/made/tools/build/slab/configuration.py

@@ -1,15 +1,14 @@
-from typing import List, Tuple
-
-import numpy as np
+from mat3ra.esse.models.materials_category.single_material.two_dimensional.slab.configuration import (
+    SlabConfigurationSchema,
+)
 
 from mat3ra.made.material import Material
-
-from .. import BaseConfiguration
-from ...third_party import PymatgenSpacegroupAnalyzer
+from .. import BaseConfigurationPydantic
 from ...convert import to_pymatgen, from_pymatgen
+from ...third_party import PymatgenSpacegroupAnalyzer
 
 
-class SlabConfiguration(BaseConfiguration):
+class SlabConfiguration(SlabConfigurationSchema, BaseConfigurationPydantic):
     """
     Configuration for building a slab.
 
@@ -24,56 +23,20 @@ class SlabConfiguration(BaseConfiguration):
         make_primitive (bool): Whether to try to find primitive cell for the created slab.
     """
 
+    type: str = "SlabConfiguration"
     bulk: Material
-    miller_indices: Tuple[int, int, int] = (0, 0, 1)
-    thickness: int = 1
-    vacuum: float = 5.0
-    xy_supercell_matrix: List[List[int]] = np.eye(2).tolist()
-    use_conventional_cell: bool = True
-    use_orthogonal_z: bool = False
-    make_primitive: bool = False
 
-    def __init__(
-        self,
-        bulk=None,
-        miller_indices=miller_indices,
-        thickness=thickness,
-        vacuum=vacuum,
-        xy_supercell_matrix=None,
-        use_conventional_cell=use_conventional_cell,
-        use_orthogonal_z=use_orthogonal_z,
-        make_primitive=make_primitive,
-    ):
-        if xy_supercell_matrix is None:
-            xy_supercell_matrix = np.eye(2).tolist()
-        bulk = bulk or Material.create_default()
-        __bulk_pymatgen_structure = (
-            PymatgenSpacegroupAnalyzer(to_pymatgen(bulk)).get_conventional_standard_structure()
-            if use_conventional_cell
-            else to_pymatgen(bulk)
-        )
-        __bulk_config = from_pymatgen(__bulk_pymatgen_structure)
-        super().__init__(
-            bulk=Material.create(__bulk_config),
-            miller_indices=miller_indices,
-            thickness=thickness,
-            vacuum=vacuum,
-            xy_supercell_matrix=xy_supercell_matrix,
-            use_conventional_cell=use_conventional_cell,
-            use_orthogonal_z=use_orthogonal_z,
-            make_primitive=make_primitive,
+    def __init__(self, **kwargs):
+        bulk = kwargs.pop("bulk", None) or Material.create_default()
+        use_conventional = kwargs.get(
+            "use_conventional_cell", SlabConfigurationSchema.model_fields["use_conventional_cell"].default
         )
 
-    @property
-    def _json(self):
-        return {
-            "type": "SlabConfiguration",
-            "bulk": self.bulk.to_dict(),
-            "miller_indices": self.miller_indices,
-            "thickness": self.thickness,
-            "vacuum": self.vacuum,
-            "xy_supercell_matrix": self.xy_supercell_matrix,
-            "use_conventional_cell": self.use_conventional_cell,
-            "use_orthogonal_z": self.use_orthogonal_z,
-            "make_primitive": self.make_primitive,
-        }
+        bulk_pmg = to_pymatgen(bulk)
+        if use_conventional:
+            bulk_pmg = PymatgenSpacegroupAnalyzer(bulk_pmg).get_conventional_standard_structure()
+
+        bulk_config = from_pymatgen(bulk_pmg)
+        kwargs["bulk"] = Material.create(bulk_config)
+
+        super().__init__(**kwargs)

package/src/py/mat3ra/made/tools/build/slab/termination.py

@@ -1,10 +1,7 @@
-from pydantic import BaseModel
+from mat3ra.esse.models.material.reusable.slab.termination import TerminationSchema
 
 
-class Termination(BaseModel):
-    chemical_elements: str
-    space_group_symmetry_label: str
-
+class Termination(TerminationSchema):
     def __str__(self):
         return f"{self.chemical_elements}_{self.space_group_symmetry_label}"
 

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

@@ -1,24 +1,70 @@
 from functools import wraps
-from typing import Callable, List, Optional
+from typing import Any, Callable, List, Optional, Union, cast
 
 import numpy as np
+from mat3ra.esse.models.material.reusable.supercell_matrix_2d import SupercellMatrix2DSchema
+from mat3ra.esse.models.materials_category.single_material.two_dimensional.slab.configuration import (
+    SupercellMatrix2DSchemaItem,
+)
 from mat3ra.utils.matrix import convert_2x2_to_3x3
 
-from ..third_party import PymatgenStructure
-
 DEFAULT_SCALING_FACTOR = np.array([3, 3, 3])
 DEFAULT_TRANSLATION_VECTOR = 1 / DEFAULT_SCALING_FACTOR
 
 
+def is_primitive_2x2_matrix(matrix: Any) -> bool:
+    return (
+        isinstance(matrix, list) and len(matrix) == 2 and all(isinstance(row, list) and len(row) == 2 for row in matrix)
+    )
+
+
+def normalize_2x2_matrix(
+    matrix: Union[
+        List[List[float]],
+        SupercellMatrix2DSchema,
+    ]
+) -> Optional[List[List[float]]]:
+    """
+    Normalize any matrix-like structure to a plain 2x2 list of floats.
+    Returns None if normalization is not possible.
+    """
+    if isinstance(matrix, SupercellMatrix2DSchema) and matrix.root:
+        matrix = matrix.root
+
+    if isinstance(matrix, SupercellMatrix2DSchemaItem):
+        return [matrix.root]
+
+    if (
+        isinstance(matrix, list)
+        and len(matrix) == 2
+        and all(isinstance(row, SupercellMatrix2DSchemaItem) for row in matrix)
+    ):
+        return [cast(SupercellMatrix2DSchemaItem, row).root for row in matrix]
+
+    if is_primitive_2x2_matrix(matrix):
+        return matrix  # already normalized
+
+    return None  # unrecognized format
+
+
 def decorator_convert_2x2_to_3x3(func: Callable) -> Callable:
     """
-    Decorator to convert a 2x2 matrix to a 3x3 matrix.
+    Decorator that converts a 2x2 matrix input to a 3x3 matrix.
+    Supports schema-based formats and raw nested lists.
     """
 
     @wraps(func)
     def wrapper(*args, **kwargs):
-        new_args = [convert_2x2_to_3x3(arg) if isinstance(arg, list) and len(arg) == 2 else arg for arg in args]
-        return func(*new_args, **kwargs)
+        def convert_if_matrix(arg):
+            matrix = normalize_2x2_matrix(arg)
+            return convert_2x2_to_3x3(matrix) if matrix else arg
+
+        args = tuple(convert_if_matrix(arg) for arg in args)
+
+        if "supercell_matrix" in kwargs:
+            kwargs["supercell_matrix"] = convert_if_matrix(kwargs["supercell_matrix"])
+
+        return func(*args, **kwargs)
 
     return wrapper
 

package/tests/js/material.test.ts

@@ -3,7 +3,7 @@ import { expect } from "chai";
 import { Material } from "../../src/js/material";
 import { Na4Cl4, Silicon } from "./fixtures";
 
-const newBasisXYZ = `Si     0.000000    0.000000    0.000000 
+const newBasisXYZ = `Si     0.000000    0.000000    0.000000
 Ge     0.250000    0.250000    0.250000
 `;
 

package/tests/js/tools/supercell.ts

@@ -27,7 +27,7 @@ describe("Tools:Supercell", () => {
     });
 
     it("should generate supercell with removed constraints", () => {
-        const newBasisXYZ = `Si     0.000000    0.000000    0.000000 
+        const newBasisXYZ = `Si     0.000000    0.000000    0.000000
 Ge     0.250000    0.250000    0.250000
 `;
         const poscarNoConstraints = `Silicon FCC - supercell [[2,0,0],[0,1,0],[0,0,1]]

package/tests/py/unit/fixtures/generated/fixtures.py

@@ -19,7 +19,7 @@ INTERFACE_ATOMS.set_tags([1] * len(substrate) + [2] * len(film))
 SUBSTRATE_MATERIAL = Material.create(from_ase(substrate))
 FILM_MATERIAL = Material.create(from_ase(film))
 
-SUBSTRATE_CONFIGURATION = SlabConfiguration(bulk=SUBSTRATE_MATERIAL, thickness=3)
+SUBSTRATE_CONFIGURATION = SlabConfiguration(bulk=SUBSTRATE_MATERIAL, number_of_layers=3)
 FILM_CONFIGURATION = SlabConfiguration(bulk=FILM_MATERIAL)
 
 substrate_terminations = get_terminations(SUBSTRATE_CONFIGURATION)
@@ -63,7 +63,7 @@ clean_material = Material.create_default()
 slab_111_config = SlabConfiguration(
     bulk=clean_material,
     miller_indices=(1, 1, 1),
-    thickness=4,
+    number_of_layers=4,
     vacuum=6,
     xy_supercell_matrix=[[1, 0], [0, 1]],
     use_orthogonal_z=True,
@@ -74,7 +74,7 @@ SLAB_111 = create_slab(slab_111_config, t_111)
 slab_001_config = SlabConfiguration(
     bulk=clean_material,
     miller_indices=(0, 0, 1),
-    thickness=3,
+    number_of_layers=3,
     vacuum=3,
     xy_supercell_matrix=[[2, 0], [0, 1]],
     use_orthogonal_z=True,

package/tests/py/unit/fixtures/interface.py

@@ -62,7 +62,7 @@ GRAPHENE_NICKEL_INTERFACE = {
                     "type": "SlabConfiguration",
                     "bulk": {**GRAPHENE, "name": "C2"},
                     "miller_indices": [0, 0, 1],
-                    "thickness": 1,
+                    "number_of_layers": 1,
                     "vacuum": 0,
                     "xy_supercell_matrix": [[1, 0], [0, 1]],
                     "use_conventional_cell": True,
@@ -104,7 +104,7 @@ GRAPHENE_NICKEL_INTERFACE = {
                         "metadata": {"boundaryConditions": {"type": "pbc", "offset": 0}},
                     },
                     "miller_indices": [1, 1, 1],
-                    "thickness": 3,
+                    "number_of_layers": 3,
                     "vacuum": 3,
                     "xy_supercell_matrix": [[1, 0], [0, 1]],
                     "use_conventional_cell": True,

package/tests/py/unit/fixtures/slab.py

@@ -8,7 +8,7 @@ SI_SLAB_001_CONFIGURATION: Dict[str, Any] = {
     "type": "SlabConfiguration",
     "bulk": SI_CONVENTIONAL_CELL,
     "miller_indices": (0, 0, 1),
-    "thickness": 1,
+    "number_of_layers": 1,
     "vacuum": 5.0,
     "xy_supercell_matrix": [[1, 0], [0, 1]],
     "use_conventional_cell": True,
@@ -131,7 +131,7 @@ SI_SLAB_100: Dict[str, Any] = {
                     "metadata": {"boundaryConditions": {"type": "pbc", "offset": 0}},
                 },
                 "miller_indices": (0, 0, 1),
-                "thickness": 2,
+                "number_of_layers": 2,
                 "vacuum": 5.0,
                 "xy_supercell_matrix": [[1, 0], [0, 1]],
                 "use_conventional_cell": True,
@@ -196,3 +196,61 @@ SI_SLAB_001_WITH_VACUUM["basis"]["coordinates"] = [
     {"id": 0, "value": [0.583333333, 0.833333333, 0.149981861]},
     {"id": 1, "value": [0.25, 0.5, 0.089989116]},
 ]
+
+SI_SLAB_DEFAULT_PARAMETERS = {
+    "basis": {
+        "constraints": [],
+        "coordinates": [
+            {"id": 0, "value": [0.5, 0.0, 0.457090105]},
+            {"id": 1, "value": [0.25, 0.25, 0.326492932]},
+            {"id": 2, "value": [0.5, 0.5, 0.195895759]},
+            {"id": 3, "value": [0.25, 0.75, 0.065298586]},
+            {"id": 4, "value": [0.0, 0.0, 0.195895759]},
+            {"id": 5, "value": [0.75, 0.25, 0.065298586]},
+            {"id": 6, "value": [0.0, 0.5, 0.457090105]},
+            {"id": 7, "value": [0.75, 0.75, 0.326492932]},
+        ],
+        "elements": [
+            {"id": 0, "value": "Si"},
+            {"id": 1, "value": "Si"},
+            {"id": 2, "value": "Si"},
+            {"id": 3, "value": "Si"},
+            {"id": 4, "value": "Si"},
+            {"id": 5, "value": "Si"},
+            {"id": 6, "value": "Si"},
+            {"id": 7, "value": "Si"},
+        ],
+        "labels": [],
+        "units": "crystal",
+    },
+    "isDefault": False,
+    "isNonPeriodic": False,
+    "lattice": {
+        "a": 5.468763846,
+        "alpha": 90.0,
+        "b": 5.468763846,
+        "beta": 90.0,
+        "c": 10.468763846,
+        "gamma": 90.0,
+        "type": "TRI",
+        "units": {"angle": "degree", "length": "angstrom"},
+    },
+    "metadata": {
+        "boundaryConditions": {"offset": 0, "type": "pbc"},
+        "build": {
+            "configuration": {
+                "bulk": SI_CONVENTIONAL_CELL,
+                "make_primitive": False,
+                "miller_indices": [0, 0, 1],
+                "number_of_layers": 1,
+                "type": "SlabConfiguration",
+                "use_conventional_cell": True,
+                "use_orthogonal_z": False,
+                "vacuum": 5.0,
+                "xy_supercell_matrix": [[1, 0], [0, 1]],
+            },
+            "termination": "Si_P4/mmm_2",
+        },
+    },
+    "name": "Si8(001), termination Si_P4/mmm_2, Slab",
+}

package/tests/py/unit/test_tools_build_grain_boundary.py

@@ -21,14 +21,14 @@ def test_slab_grain_boundary_builder():
     phase_1_configuration = SlabConfiguration(
         bulk=material,
         vacuum=0,
-        thickness=2,
+        number_of_layers=2,
         miller_indices=(0, 0, 1),
     )
 
     phase_2_configuration = SlabConfiguration(
         bulk=material,
         vacuum=0,
-        thickness=2,
+        number_of_layers=2,
         miller_indices=(0, 0, 1),
     )
 
@@ -38,7 +38,7 @@ def test_slab_grain_boundary_builder():
     slab_config = SlabConfiguration(
         vacuum=1,
         miller_indices=(0, 0, 1),
-        thickness=2,
+        number_of_layers=2,
         xy_supercell_matrix=[[1, 0], [0, 1]],
     )
 

package/tests/py/unit/test_tools_build_slab.py

@@ -1,11 +1,11 @@
 from mat3ra.made.material import Material
 from mat3ra.made.tools.build.slab import (
-    PymatgenSlabGeneratorParameters,
+    SlabBuilderParameters,
     SlabConfiguration,
     create_slab,
     get_terminations,
 )
-from unit.fixtures.slab import SI_SLAB_100
+from unit.fixtures.slab import SI_SLAB_100, SI_SLAB_DEFAULT_PARAMETERS
 
 from .utils import assert_two_entities_deep_almost_equal
 
@@ -16,17 +16,23 @@ def test_build_slab():
     slab_config = SlabConfiguration(
         bulk=material,
         miller_indices=(0, 0, 1),
-        thickness=2,
+        number_of_layers=2,
         vacuum=5.0,
         xy_supercell_matrix=[[1, 0], [0, 1]],
         use_orthogonal_z=True,
         use_conventional_cell=True,
         make_primitive=True,
     )
-    params = PymatgenSlabGeneratorParameters(
-        min_vacuum_size=1, in_unit_planes=True, reorient_lattice=True, symmetrize=True
-    )
+    params = SlabBuilderParameters(min_vacuum_size=1, in_unit_planes=True, reorient_lattice=True, symmetrize=True)
     terminations = get_terminations(slab_config, build_parameters=params)
     termination = terminations[0]
     slab = create_slab(slab_config, termination, params)
     assert_two_entities_deep_almost_equal(slab, SI_SLAB_100)
+
+
+def test_build_slab_with_default_parameters():
+    slab_config = SlabConfiguration(
+        bulk=material,
+    )
+    slab = create_slab(slab_config)
+    assert_two_entities_deep_almost_equal(slab, SI_SLAB_DEFAULT_PARAMETERS)