Merge pull request #185 from Exabyte-io/feature/SOF-7530

feature/SOF 7530

Author: VsevolodX

other/materials_designer/create_interface_with_min_strain_zsl.ipynb

@@ -52,21 +52,25 @@
     "IS_TERMINATIONS_SELECTION_INTERACTIVE = False \n",
     "\n",
     "FILM_INDEX = 1 # Index in the list of materials, to access as materials[FILM_INDEX]\n",
-    "FILM_MILLER_INDICES = (0, 0, 1)\n",
+    "FILM_MILLER_INDICES = (0,0,1)\n",
     "FILM_THICKNESS = 1  # in atomic layers\n",
     "FILM_VACUUM = 0.0  # in angstroms\n",
     "FILM_XY_SUPERCELL_MATRIX = [[1, 0], [0, 1]]\n",
     "FILM_USE_ORTHOGONAL_Z = True\n",
     "\n",
     "SUBSTRATE_INDEX = 0\n",
-    "SUBSTRATE_MILLER_INDICES = (1, 1, 1)\n",
+    "SUBSTRATE_MILLER_INDICES = (0,0,1)\n",
     "SUBSTRATE_THICKNESS = 3  # in atomic layers\n",
-    "SUBSTRATE_VACUUM = 3.0  # in angstroms\n",
+    "SUBSTRATE_VACUUM = 0.0  # in angstroms\n",
     "SUBSTRATE_XY_SUPERCELL_MATRIX = [[1, 0], [0, 1]]\n",
     "SUBSTRATE_USE_ORTHOGONAL_Z = True\n",
     "\n",
     "# Maximum area for the superlattice search algorithm\n",
     "MAX_AREA = 50 # in Angstrom^2\n",
+    "# Additional fine-tuning parameters (increase values to get more strained matches):\n",
+    "MAX_AREA_TOLERANCE = 0.09 # in Angstrom^2\n",
+    "MAX_ANGLE_TOLERANCE = 0.03\n",
+    "MAX_LENGTH_TOLERANCE = 0.03\n",
     "# Set the termination pair indices\n",
     "TERMINATION_PAIR_INDEX = 0 # Will be overridden in interactive selection is used\n",
     "INTERFACE_DISTANCE = 3.0  # in Angstrom\n",
@@ -338,7 +342,10 @@
    "source": [
     "from mat3ra.made.tools.build.interface import ZSLStrainMatchingParameters\n",
     "zsl_strain_matching_parameters = ZSLStrainMatchingParameters(\n",
-    "    max_area=MAX_AREA\n",
+    "    max_area=MAX_AREA,\n",
+    "    max_area_tol=MAX_AREA_TOLERANCE,\n",
+    "    max_angle_tol=MAX_ANGLE_TOLERANCE,\n",
+    "    max_length_tol=MAX_LENGTH_TOLERANCE,\n",
     ")"
    ],
    "metadata": {

other/materials_designer/create_interface_with_no_strain_matching.ipynb

@@ -44,6 +44,8 @@
     "IS_TERMINATIONS_SELECTION_INTERACTIVE = False \n",
     "# Enable scaling of the film slab atomic coordinates to match the substrate lattice (preserve coordinates in crystal units).\n",
     "ENABLE_FILM_SCALING = True\n",
+    "# Create slabs for the film and substrate when creating the interface, otherwise use provided materials directly.\n",
+    "CREATE_SLABS = True \n",
     "\n",
     "FILM_INDEX = 1\n",
     "FILM_MILLER_INDICES = (0, 0, 1)\n",
@@ -314,9 +316,7 @@
     "    substrate_termination=substrate_termination,\n",
     "    interface_distance=INTERFACE_DISTANCE, # in Angstrom\n",
     "    interface_vacuum=INTERFACE_VACUUM # in Angstrom\n",
-    ")\n",
-    "\n",
-    "interface = create_interface(interface_configuration)"
+    ")"
    ]
   },
   {
@@ -333,9 +333,9 @@
    "outputs": [],
    "source": [
     "from mat3ra.made.tools.build.interface import SimpleInterfaceBuilder, SimpleInterfaceBuilderParameters\n",
-    "if ENABLE_FILM_SCALING:\n",
-    "    builder = SimpleInterfaceBuilder(build_parameters=SimpleInterfaceBuilderParameters(scale_film=True))\n",
-    "    interface = builder.get_material(configuration=interface_configuration)"
+    "\n",
+    "builder = SimpleInterfaceBuilder(build_parameters=SimpleInterfaceBuilderParameters(scale_film=ENABLE_FILM_SCALING, create_slabs=CREATE_SLABS))\n",
+    "interface = builder.get_material(configuration=interface_configuration)"
    ],
    "metadata": {
     "collapsed": false