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update: 1st implementation
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update: adjsut wf
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update: save cleaned wf
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update: filter data sent to prove
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update: cleanup of nb
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update: use cutoff provider
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chore: cleanup
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update: cleanup of nb
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update: move to top level and rename
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update: move to top level and rename
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update: use clean dict
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update: pass energy fermi
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update: cleanups
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update: add introduction NB
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update: restructure utils
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other/materials_designer/specific_examples/Introduction.ipynb
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| { | ||
| "cells": [ | ||
| { | ||
| "cell_type": "markdown", | ||
| "id": "0", | ||
| "metadata": {}, | ||
| "source": [ | ||
| "# Specific Examples\n", | ||
| "\n", | ||
| "Worked examples organized by structure type. Each section is identified by an **M-CODE** (`Domain-Dim-Category[-Variant]`).\n", | ||
| "\n", | ||
| "---\n", | ||
| "\n", | ||
| "## 1. Pristine Structures\n", | ||
| "\n", | ||
| "### 1.1. 3D Ideal Crystal — `P-3D-CRY`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 1.2. 2D Monolayer — `P-2D-MNL`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 1.3. 2D Slab — `P-2D-SLB`\n", | ||
| "#### [`P-2D-SLB-S` — Simple Slab: SrTiO₃ (structure)](slab_strontium_titanate.ipynb)\n", | ||
| "#### `P-2D-SLB-R` — Reconstructed Slab *(to be added)*\n", | ||
| "\n", | ||
| "### 1.4. 1D Nanotape — `P-1D-NTP`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 1.5. 1D Nanowire — `P-1D-NWR`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 1.6. 0D Nanoparticle — `P-0D-NPR`\n", | ||
| "#### [`P-0D-NPR` — Gold Nanocluster (structure)](nanocluster_gold.ipynb)\n", | ||
| "\n", | ||
| "### 1.7. 0D Nanoribbon — `P-0D-NRB`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "---\n", | ||
| "\n", | ||
| "## 2. Compound Pristine Structures\n", | ||
| "\n", | ||
| "### 2.1. 2D Heterostack — `C-2D-HST`\n", | ||
| "#### [`C-2D-HST` — Si/SiO₂/HfO₂/TiN Heterostructure (structure)](heterostructure_silicon_silicon_dioxide_hafnium_dioxide_titanium_nitride.ipynb)\n", | ||
| "\n", | ||
| "### 2.2. 2D Interface Simple — `C-2D-INT-S`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 2.3. 2D Interface ZSL — `C-2D-INT-Z`\n", | ||
| "#### [`C-2D-INT-Z` — BN/Graphene 2D–2D Interface (structure)](interface_2d_2d_boron_nitride_graphene.ipynb)\n", | ||
| "#### [`C-2D-INT-Z` — Graphene/SiO₂ 2D–3D Interface (structure)](interface_2d_3d_graphene_silicon_dioxide.ipynb)\n", | ||
| "#### [`C-2D-INT-Z` — Cu/Cristobalite 3D–3D Interface (structure)](interface_3d_3d_copper_cristobalite.ipynb)\n", | ||
| "#### [`C-2D-INT-Z` — Graphene/Ni Interface Film XY Position Optimization (structure)](optimization_interface_film_xy_position_graphene_nickel.ipynb)\n", | ||
| "\n", | ||
| "### 2.4. 2D Interface Twisted — `C-2D-INT-T`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 2.5. 2D Interface Commensurate Lattice — `C-2D-INT-C`\n", | ||
| "#### [`C-2D-INT-C` — Twisted Commensurate MoS₂ Bilayer (structure)](interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide.ipynb)\n", | ||
| "\n", | ||
| "### 2.6. 2D Multi-Layer — `C-2D-MLT`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 2.7. 0D Nanoribbons Interface Rotation — `C-0D-INT-R`\n", | ||
| "#### [`C-0D-INT-R` — Twisted BN Nanoribbon Bilayer (structure)](interface_bilayer_twisted_nanoribbons_boron_nitride.ipynb)\n", | ||
| "\n", | ||
| "---\n", | ||
| "\n", | ||
| "## 3. Defective Structures\n", | ||
| "\n", | ||
| "### 3.1. 3D Amorphous — `D-3D-AMO`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 3.2. 2D Adatom — `D-2D-ADA`\n", | ||
| "#### [`D-2D-ADA` — Pt Adatom/Island on MoS₂ (structure)](defect_point_adatom_island_molybdenum_disulfide_platinum.ipynb)\n", | ||
| "#### [`D-2D-ADA` — Adatom on Graphene (structure)](defect_surface_adatom_graphene.ipynb)\n", | ||
| "\n", | ||
| "### 3.3. 2D Grain Boundary Planar — `D-2D-GBP`\n", | ||
| "#### [`D-2D-GBP` — Grain Boundary in 2D BN (structure)](defect_planar_grain_boundary_2d_boron_nitride.ipynb)\n", | ||
| "#### [`D-2D-GBP` — Grain Boundary in 3D FCC Cu (structure)](defect_planar_grain_boundary_3d_fcc_metals_copper.ipynb)\n", | ||
| "\n", | ||
| "### 3.4. 2D Island — `D-2D-ISL`\n", | ||
| "#### [`D-2D-ISL` — TiN Island on Surface (structure)](defect_surface_island_titanium_nitride.ipynb)\n", | ||
| "\n", | ||
| "### 3.5. 2D Terrace — `D-2D-TER`\n", | ||
| "#### [`D-2D-TER` — Step/Terrace on Pt Surface (structure)](defect_surface_step_platinum.ipynb)\n", | ||
| "\n", | ||
| "### 3.6. 1D Grain Boundary Linear — `D-1D-GBL`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 3.7. 0D Defect Pair — `D-0D-DFP`\n", | ||
| "#### [`D-0D-DFP` — Defect Pair in GaN (structure)](defect_point_pair_gallium_nitride.ipynb)\n", | ||
| "\n", | ||
| "### 3.8. 0D Interstitial — `D-0D-INT`\n", | ||
| "#### [`D-0D-INT` — Interstitial in SnO₂ (structure)](defect_point_interstitial_tin_oxide.ipynb)\n", | ||
| "\n", | ||
| "### 3.9. 0D Substitution — `D-0D-SUB`\n", | ||
| "#### [`D-0D-SUB` — N Substitution in Graphene (structure)](defect_point_substitution_graphene.ipynb)\n", | ||
| "#### [`D-0D-SUB` — N-doped Graphene Band Structure (simulation)](defect_point_substitution_graphene_simulation.ipynb)\n", | ||
| "\n", | ||
| "### 3.10. 0D Vacancy — `D-0D-VAC`\n", | ||
| "#### [`D-0D-VAC` — Vacancy in BN (structure)](defect_point_vacancy_boron_nitride.ipynb)\n", | ||
| "\n", | ||
| "---\n", | ||
| "\n", | ||
| "## 4. Processed Structures\n", | ||
| "\n", | ||
| "### 4.1. 3D Perturbation — `X-3D-PER`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 4.2. 2D Perturbation — `X-2D-PER`\n", | ||
| "#### [`X-2D-PER` — Ripple Perturbation in Graphene (structure)](perturbation_ripple_graphene.ipynb)\n", | ||
| "\n", | ||
| "### 4.3. 3D Annealed Crystal — `X-3D-ANL`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 4.4. 2D Passivated Surface — `X-2D-PAS`\n", | ||
| "#### [`X-2D-PAS` — Silicon Surface Passivation (structure)](passivation_surface_silicon.ipynb)\n", | ||
| "\n", | ||
| "### 4.5. 1D Passivated Edge — `X-1D-PAS`\n", | ||
| "#### [`X-1D-PAS` — Si Nanowire Edge Passivation (structure)](passivation_edge_nanowire_silicon.ipynb)\n", | ||
| "\n", | ||
| "### 4.6. 0D Passivated Edge — `X-0D-PAS`\n", | ||
| "*(to be added)*\n", | ||
| "\n", | ||
| "### 4.7. 0D Slab Cutout — `X-0D-CUT`\n", | ||
| "#### [`X-0D-CUT` — Custom Cutout in Etched Silicon (structure)](custom_cutout_etched_silicon.ipynb)\n" | ||
| ] | ||
| } | ||
| ], | ||
| "metadata": { | ||
| "kernelspec": { | ||
| "display_name": "Python 3", | ||
| "language": "python", | ||
| "name": "python3" | ||
| }, | ||
| "language_info": { | ||
| "name": "python", | ||
| "version": "3.11.2" | ||
| } | ||
| }, | ||
| "nbformat": 4, | ||
| "nbformat_minor": 5 | ||
| } | ||
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Add a reference to M-CODE and remove
Domain-Dim-Category[-VariantReply via ReviewNB