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Render a PNG image of an atomic structure (rotation, DPI controllable) using ASE + matplotlib.
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Baseado na classificação ocupacional SOC
Build common bulk crystal structures (FCC/BCC/HCP/diamond/zincblende/...) using ASE.
Build a coherent lattice-matched interface between two bulk structures using the pymatgen ZSL algorithm.
Workflow, lattice-matching strategies, and pitfalls for building interfaces between two crystals/surfaces.
Strategies for searching, filtering, and downloading structures from the Materials Project (MP) database.
Workflow for building Metal-Organic Framework (MOF) structures (MOF-5, Cu-BTC, IRMOF series, custom).
Methods for building isolated molecules (ASE database, SMILES via RDKit, organometallics, endohedral cages, NEB pathways).
| name | structure-image |
| description | Render a PNG image of an atomic structure (rotation, DPI controllable) using ASE + matplotlib. |
| when_to_use | Use to produce a quick visual of a structure for the user or for the vision-examiner agent. Output is a PNG file. |
| entry | scripts/structure_image.py |
python3 scripts/structure_image.py generate_structure_image \
--folder . --file-name slab.extxyz \
--output-image-name slab.png \
--rotation '10x,20y,30z' --dpi 150