@mat3ra/made 2026.5.7-0 → 2026.5.21-1

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2026.5.7-0",
+    "version": "2026.5.21-1",
     "description": "MAterials DEsign library",
     "scripts": {
         "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",

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

@@ -4,6 +4,7 @@ from .simple import InterfaceAnalyzer
 from .twisted_nanoribbons import TwistedNanoribbonsInterfaceAnalyzer
 from .utils.holders import MatchedSubstrateFilmConfigurationHolder
 from .zsl import ZSLInterfaceAnalyzer, ZSLMatchHolder
+from .utils import calculate_interfacial_distance_from_rdf
 
 __all__ = [
     "InterfaceAnalyzer",
@@ -15,4 +16,5 @@ __all__ = [
     "GrainBoundaryPlanarMatchHolder",
     "TwistedNanoribbonsInterfaceAnalyzer",
     "MatchedSubstrateFilmConfigurationHolder",
+    "calculate_interfacial_distance_from_rdf",
 ]

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

@@ -1,5 +1,77 @@
+from typing import Union
+
+from mat3ra.made.material import Material
+
+from ....build.pristine_structures.two_dimensional.slab import SlabConfiguration
+from ....build_components.entities.reusable.three_dimensional.supercell.helpers import create_supercell
+from ...rdf import RadialDistributionFunction
 from .holders import MatchedSubstrateFilmConfigurationHolder
 
+
+def calculate_interfacial_distance_from_rdf(
+    substrate_material: Union[Material, dict, "SlabConfiguration"],
+    film_material: Union[Material, dict, "SlabConfiguration"],
+    rdf_cutoff: float = 10.0,
+    rdf_bin_size: float = 0.1,
+    supercell_size: tuple = (3, 3, 3),
+) -> float:
+    """
+    Calculate interfacial distance based on RDF analysis of bulk materials.
+
+    Creates temporary supercells of substrate and film bulk materials,
+    calculates their RDFs to find the first peak (nearest neighbor distance),
+    and returns the average of these distances as the initial guess for interfacial distance.
+
+    Args:
+        substrate_material: Material, dict, or SlabConfiguration for the substrate
+        film_material: Material, dict, or SlabConfiguration for the film
+        rdf_cutoff: Maximum distance for RDF calculation in Angstroms
+        rdf_bin_size: Bin size for RDF histogram in Angstroms
+        supercell_size: Size of supercell for RDF analysis (default: 3x3x3)
+
+    Returns:
+        float: Calculated interfacial distance in Angstroms
+    """
+
+    if isinstance(substrate_material, SlabConfiguration):
+        substrate_bulk = substrate_material.atomic_layers.crystal
+    elif isinstance(substrate_material, dict):
+        substrate_bulk = Material.create(substrate_material)
+    else:
+        substrate_bulk = substrate_material
+
+    if isinstance(film_material, SlabConfiguration):
+        film_bulk = film_material.atomic_layers.crystal
+    elif isinstance(film_material, dict):
+        film_bulk = Material.create(film_material)
+    else:
+        film_bulk = film_material
+
+    substrate_supercell = create_supercell(material=substrate_bulk, scaling_factor=list(supercell_size))
+
+    film_supercell = create_supercell(material=film_bulk, scaling_factor=list(supercell_size))
+
+    substrate_rdf = RadialDistributionFunction.from_material(
+        substrate_supercell,
+        cutoff=rdf_cutoff,
+        bin_size=rdf_bin_size,
+    )
+
+    film_rdf = RadialDistributionFunction.from_material(
+        film_supercell,
+        cutoff=rdf_cutoff,
+        bin_size=rdf_bin_size,
+    )
+
+    substrate_first_peak = substrate_rdf.first_peak_distance
+    film_first_peak = film_rdf.first_peak_distance
+
+    interfacial_distance = (substrate_first_peak + film_first_peak) / 2.0
+
+    return interfacial_distance
+
+
 __all__ = [
     "MatchedSubstrateFilmConfigurationHolder",
+    "calculate_interfacial_distance_from_rdf",
 ]

package/tests/py/unit/test_tools_analyze_interface.py

@@ -3,8 +3,10 @@ from typing import Final
 
 import numpy as np
 import pytest
+from mat3ra.made.material import Material
 from mat3ra.made.tools.analyze.interface import InterfaceAnalyzer
 from mat3ra.made.tools.analyze.interface.commensurate import CommensurateLatticeInterfaceAnalyzer
+from mat3ra.made.tools.analyze.interface.utils import calculate_interfacial_distance_from_rdf
 from mat3ra.made.tools.build.pristine_structures.two_dimensional.slab import SlabConfiguration
 from unit.fixtures.bulk import BULK_GRAPHENE, BULK_Ge_CONVENTIONAL, BULK_Si_CONVENTIONAL
 
@@ -195,3 +197,27 @@ def test_optimal_supercell_functions(substrate, film, expected_n, expected_m):
 
     assert optimal_n == expected_n
     assert optimal_m == expected_m
+
+
+@pytest.mark.parametrize(
+    "substrate_config, film_config, expected_distance_range",
+    [
+        (BULK_Si_CONVENTIONAL, BULK_Si_CONVENTIONAL, (3.8, 3.9)),
+        (BULK_Si_CONVENTIONAL, BULK_Ge_CONVENTIONAL, (3.1, 3.2)),
+    ],
+)
+def test_calculate_interfacial_distance_from_rdf(substrate_config, film_config, expected_distance_range):
+    """Test RDF-based interfacial distance calculation with different material types."""
+    substrate_material = Material.create(substrate_config)
+    film_material = Material.create(film_config)
+
+    distance = calculate_interfacial_distance_from_rdf(
+        substrate_material=substrate_material,
+        film_material=film_material,
+        rdf_cutoff=10.0,
+        rdf_bin_size=0.1,
+        supercell_size=(3, 3, 3),
+    )
+
+    assert isinstance(distance, float)
+    assert expected_distance_range[0] <= distance <= expected_distance_range[1]