chore: minor adjustments:

Exabyte-io · May 31, 2024 · 5f79848 · 5f79848
1 parent b13ff7d
commit 5f79848
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Showing 2 changed files with 3 additions and 28 deletions.
diff --git a/other/materials_designer/create_interface_with_min_strain_zsl.ipynb b/other/materials_designer/create_interface_with_min_strain_zsl.ipynb
@@ -157,7 +157,7 @@
     "substrate_slab_configuration = SlabConfiguration(\n",
     "    bulk=substrate,\n",
     "    # the Miller indices of the interfacial plane of the substrate\n",
-    "    miller_indices=(0,1,1),\n",
+    "    miller_indices=(0,0,1),\n",
     "    thickness=3,\n",
     "    vacuum=3,\n",
     "    xy_supercell_matrix=[[1, 0], [0, 1]],\n",
@@ -274,33 +274,9 @@
     "\n",
     "interface_configuration = InterfaceConfiguration(film_slab_configuration, substrate_slab_configuration, film_termination, substrate_termination, distance_z=3.0, vacuum=5.0)\n",
     "\n",
-    "\n",
     "matched_interfaces_builder = ZSLStrainMatchingInterfaceBuilder(build_parameters=ZSLStrainMatchingInterfaceBuilderParameters(strain_matching_parameters=zsl_strain_matching_parameters))\n",
     "\n",
-    "interfaces_sorted_by_strain_and_size = matched_interfaces_builder.get_materials(configuration=interface_configuration)\n"
-   ],
-   "metadata": {
-    "collapsed": false
-   },
-   "execution_count": null
-  },
-  {
-   "cell_type": "markdown",
-   "source": [
-    "### 4.4. Print out interface with the lowest strain for selected termination"
-   ],
-   "metadata": {
-    "collapsed": false
-   }
-  },
-  {
-   "cell_type": "code",
-   "outputs": [],
-   "source": [
-    "print(f\"Interface with lowest strain for termination {termination_pair} (index 0):\")\n",
-    "first_interface = interfaces_sorted_by_strain_and_size[0]\n",
-    "# print(f\"    strain: {first_interface.get_mean_abs_strain() * 100:.3f}%\")\n",
-    "# print(\"    number of atoms:\", first_interface.num_sites)"
+    "interfaces_sorted_by_strain_and_size = matched_interfaces_builder.get_materials(configuration=interface_configuration)"
    ],
    "metadata": {
     "collapsed": false

diff --git a/utils/plot.py b/utils/plot.py
@@ -1,7 +1,7 @@
 from typing import Dict, List, Union
 
 import plotly.graph_objs as go
-from express.properties.material import Material
+from mat3ra.made.material import Material
 from mat3ra.made.tools.build.interface import StrainModes
 
 
@@ -17,7 +17,6 @@ def plot_strain_vs_atoms(interfaces: List[Material], settings: Dict[str, Union[s
     data = []
     for index, interface in enumerate(interfaces):
         strain_percentage = interface.metadata[StrainModes.mean_abs_strain] * 100
-        print(interface.basis["coordinates"])
         num_sites = len(interface.basis["coordinates"])
 
         hover_text = f"Index: {index}<br>Strain: {strain_percentage:.2f}%<br>Atoms: {num_sites}"