Расчёт муаровых сверхрешёток из 2D-материалов

★ 7.5 · general

structure-moire is a Claude Code skill that constructs moiré superlattices from twisted 2D layers, including magic-angle twisted bilayer graphene (TBG), MoS2/MoS2, WSe2/WSe2, and other heterostructures. The tool catgo_moire_search scans for commensurate twist angles up to a configurable maximum (default 30°) and returns each angle together with its supercell size, atom count, and lattice mismatch; catgo_moire_build then assembles the bilayer at the chosen angle with a specified interlayer distance (default 3.35 Å for graphene). Because the magic angle near 1.1° produces supercells exceeding 11,000 atoms, the skill includes a workflow path for ML-potential relaxation with MACE instead of conventional DFT. Researchers studying flat-band physics, correlated electron phases, moiré excitons, or strain-tunable band gaps will find it directly applicable.