Merge pull request #283 from Exabyte-io/feature/SOF-7868

feature/SOF-7868

Author: VsevolodX

other/materials_designer/create_slab.ipynb

@@ -7,7 +7,7 @@
    "source": [
     "# Create a slab with specified termination\n",
     "\n",
-    "Create a slab with a specified termination from a bulk material. \n",
+    "Create one or multiple slabs with a specified termination and thickness from a bulk material.\n",
     "\n",
     "<h2 style=\"color:green\">Usage</h2>\n",
     "\n",
@@ -46,6 +46,7 @@
     "\n",
     "MILLER_INDICES = (0, 0, 1)\n",
     "THICKNESS = 3  # in atomic layers\n",
+    "THICKNESSES = [] # for multiple slabs with different thicknesses, e.g., [3, 5, 7]\n",
     "VACUUM = 10.0  # in angstroms\n",
     "XY_SUPERCELL_MATRIX = [[1, 0], [0, 1]]\n",
     "USE_ORTHOGONAL_C = True\n",
@@ -257,15 +258,20 @@
    "source": [
     "from mat3ra.made.tools.helpers import create_slab\n",
     "\n",
-    "slab = create_slab(crystal=material,\n",
-    "                   termination_top=termination,\n",
-    "                   use_conventional_cell=USE_CONVENTIONAL_CELL,\n",
-    "                   miller_indices=MILLER_INDICES,\n",
-    "                   number_of_layers= THICKNESS,\n",
-    "                   vacuum=VACUUM,\n",
-    "                   xy_supercell_matrix=XY_SUPERCELL_MATRIX,\n",
-    "                   use_orthogonal_c=USE_ORTHOGONAL_C,\n",
-    "                   )\n"
+    "slabs = []\n",
+    "thicknesses = THICKNESSES if THICKNESSES else [THICKNESS]\n",
+    "for thickness in thicknesses:\n",
+    "    slab = create_slab(crystal=material,\n",
+    "                       termination_top=termination,\n",
+    "                       use_conventional_cell=USE_CONVENTIONAL_CELL,\n",
+    "                       miller_indices=MILLER_INDICES,\n",
+    "                       number_of_layers=thickness,\n",
+    "                       vacuum=VACUUM,\n",
+    "                       xy_supercell_matrix=XY_SUPERCELL_MATRIX,\n",
+    "                       use_orthogonal_c=USE_ORTHOGONAL_C,\n",
+    "                       )\n",
+    "    slab.name += f\" {thickness}L\"\n",
+    "    slabs.append(slab)"
    ]
   },
   {
@@ -283,7 +289,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "visualize(slab, repetitions=[1, 1, 1], rotation=\"0x\")"
+    "visualize(slabs, repetitions=[1, 1, 1], rotation=\"0x\")"
    ]
   },
   {
@@ -302,7 +308,7 @@
    "outputs": [],
    "source": [
     "from utils.jupyterlite import set_materials\n",
-    "set_materials(slab)"
+    "set_materials(slabs)"
    ]
   }
  ],