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SOF-8043: Gr/Ni(111) registry and separation simulation notebook #364

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SOF-8043: Gr/Ni(111) registry and separation simulation notebook #364

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ddae395
SOF-8043: add Gr/Ni(111) registry and separation simulation notebook
VsevolodX Sep 1, 2026
00bbfe6
SOF-8043: fix review findings in the Gr/Ni(111) simulation notebook
VsevolodX Sep 1, 2026
38a8e82
SOF-8043: correct the bridge registry and the reference-job settings
VsevolodX Sep 1, 2026
173996c
SOF-8043: ground every calculation parameter in physics, the paper, o…
VsevolodX Sep 1, 2026
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2 changes: 1 addition & 1 deletion other/materials_designer/specific_examples/Introduction.ipynb
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Expand Up @@ -27,7 +27,7 @@
"| `C-2D-INT-Z` | Interface ZSL | [BN/Graphene 2D–2D Interface](interface_2d_2d_boron_nitride_graphene.ipynb) | *To be added* | [[4]](#ref4) |\n",
"| `C-2D-INT-Z` | Interface ZSL | [Graphene/SiO₂ 2D–3D Interface](interface_2d_3d_graphene_silicon_dioxide.ipynb) | *To be added* | [[5]](#ref5) |\n",
"| `C-2D-INT-Z` | Interface ZSL | [Cu/Cristobalite 3D–3D Interface](interface_3d_3d_copper_cristobalite.ipynb) | *To be added* | [[6]](#ref6) |\n",
"| `C-2D-INT-Z` | Interface ZSL | [Graphene/Ni Interface Film XY Position Optimization](optimization_interface_film_xy_position_graphene_nickel.ipynb) | *To be added* | [[7]](#ref7) |\n",
"| `C-2D-INT-Z` | Interface ZSL | [Graphene/Ni Interface Film XY Position Optimization](optimization_interface_film_xy_position_graphene_nickel.ipynb) | [Gr/Ni(111) Registry and Separation](optimization_interface_film_xy_position_graphene_nickel_SIMULATION.ipynb) | [[7]](#ref7) |\n",
"| `C-2D-INT-T` | Interface Twisted | *To be added* | — | — |\n",
"| `C-2D-INT-C` | Interface Commensurate Lattice | [Twisted Commensurate MoS₂ Bilayer](interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide.ipynb) | [Twisted MoS₂ Bilayer Band Structure](interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb) | [[8]](#ref8) |\n",
"| `C-2D-MLT` | Multi-Layer | *To be added* | — | — |\n",
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5 changes: 4 additions & 1 deletion ..._designer/specific_examples/optimization_interface_film_xy_position_graphene_nickel.ipynb
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Expand Up @@ -317,7 +317,7 @@
"id": "16",
"metadata": {},
"source": [
"# 4. Save optimized material"
"# 4. Save the base and optimized materials"
]
},
{
Expand All @@ -330,6 +330,9 @@
"from mat3ra.notebooks_utils.io import download_content_to_file\n",
"from mat3ra.notebooks_utils.material import set_materials\n",
"\n",
"set_materials(interface_material)\n",
"download_content_to_file(interface_material.to_json(), f\"{interface_material.name}.json\")\n",
"\n",
"optimized_material.name = f\"{interface_material.name}_optimized_xy\"\n",
"set_materials(optimized_material)\n",
"download_content_to_file(optimized_material.to_json(), f\"{interface_material.name}_optimized_xy.json\")"
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