AtomSculptor

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).

Workflows for nanoparticles, carbon nanotubes, nanoshells, confined/filled systems, and atomic text patterns.

Build carbon nanotubes (CNTs) of any chirality (n,m), length, bond, and PBC.

Recipe for sandwich and multi-layer vdW heterostructures (e.g. metal | molecule | oxide, graphene/MoS2/GaAs).

Render a PNG image of an atomic structure (rotation, DPI controllable) using ASE + matplotlib.

Read and validate atomic structures — summarize a file, dump raw text, measure inter-atomic distances, detect overlapping atoms.

Apply random/Gaussian/scaled-random displacements to atomic structures, single or batch.

Build supercells from a bulk/slab structure by integer or 3×3-matrix multiplication.

How to size supercells correctly: primitive vs. conventional cell, periodic-image clearance for adsorbates/molecules.

Recipe for placing adsorbates on surfaces: site selection, height, orientation, periodic-image clearance.

Build a surface slab (Miller indices, layers, vacuum) from a bulk crystal, optionally first symmetrizing to the conventional cell.

Workflow and pitfalls for generating crystal surfaces (slabs) from bulk structures.

Workflow for vacancies, substitutions, doping, interstitials, antisites, and complex defects in bulk/surface/CNT structures.