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feature/SOF-7529 5-layers High-K heterostack #186

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feature/SOF-7529 5-layers High-K heterostack #186

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e2a5d0e
wip: rough implementation of heterostack (takes toooooo long)
VsevolodX Dec 25, 2024
7251a9e
update: create layer by layer with simple builder
VsevolodX Dec 26, 2024
25d04a8
update: cleanups
VsevolodX Dec 26, 2024
c0eab5a
update: use updates in made
VsevolodX Dec 26, 2024
ed9d391
chore: restructure notebook
VsevolodX Dec 26, 2024
34f4164
chore: cleanup:
VsevolodX Dec 26, 2024
24c881b
update: add a new flag from made
VsevolodX Dec 26, 2024
ecdf338
update: add additional params for ZSL
VsevolodX Dec 26, 2024
fb55d30
update :add manuscript inage
VsevolodX Dec 26, 2024
7541749
chore: rename to match docs
VsevolodX Dec 26, 2024
1ad84d7
feat: add first implementation of 5-stack
VsevolodX Dec 27, 2024
e6d7477
update: change materials
VsevolodX Dec 27, 2024
bbe3ff5
update: some stuff
VsevolodX Dec 27, 2024
33d05ef
update
VsevolodX Dec 27, 2024
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15 changes: 11 additions & 4 deletions other/materials_designer/create_interface_with_min_strain_zsl.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -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",
Expand Down Expand Up @@ -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": {
Expand Down
11 changes: 5 additions & 6 deletions other/materials_designer/create_interface_with_no_strain_matching.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -44,6 +44,7 @@
"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 = True\n",
"\n",
"FILM_INDEX = 1\n",
"FILM_MILLER_INDICES = (0, 0, 1)\n",
Expand Down Expand Up @@ -314,9 +315,7 @@
" 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)"
")"
]
},
{
Expand All @@ -333,9 +332,9 @@
"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
Expand Down
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