Сборка гетероструктур из двух материалов

★ 7.5 · general

structure-heterostructure is a Claude Code skill that assembles heterostructures from two different materials by finding lattice-matched superlattices with the Zur-McGill (ZSL) algorithm and constructing the interface with configurable gap, vacuum, and layer thickness. Three MCP tools cover the full pipeline: catgo_hetero_search screens superlattice matches with adjustable tolerances for length, angle, and area; catgo_hetero_build assembles the interface from a chosen match, including twist-angle support; and catgo_hetero_build_intermat runs search and build in one step via the JARVIS/intermat method. A typical workflow fetches both bulk structures, reviews strain and termination options, builds the slab, and relaxes it with catgo_workflow_engine. Covered use cases include catalytic oxide–metal interfaces (TiO2/Pt, Al2O3/Pd), semiconductor junctions (GaAs/AlAs, Si/Ge), 2D van der Waals stacks (graphene/hBN, MoS2/WSe2), and battery electrode–electrolyte interfaces.