MoireStudio: A universal twisted electronic structure calculation package

Twistronics is an emerging field in condensed matter physics and materials science. However, accurate and efficient calculations of the electronic structures of twisted systems remains a significant challenge. To address this issue, we have developed MoireStudio, a universal Python-based computational package for twisted electronic structures. Its functionalities include commensurate-structure search, structure generation, parameterization, and construction of tight-binding models and continuum models, and the precise incorporation of full relaxation effects. The package is applicable to arbitrary combinations of two-dimensional materials, including rectangular lattices and heterostructures. MoireStudio is user-friendly, supports parallel large-scale computations, provides visualization capabilities, and offers interfaces with third-party software. It is designed to serve as a convenient and powerful tool for researchers in twistronics fields. PROGRAM SUMMARY Program Title: MoireStudio CPC Library link to program files: https://doi.org/10.17632/8ct5fj6b56.1 Licensing provisions: MIT license Programming language: Python Developer's repository link: https://github.com/wiker0/MoireStudio Nature of problem: Twist and lattice mismatch give rise to moiré superlattices whose electronic structures are highly sensitive to geometry, interlayer hybridization, and lattice relaxation. A complete calculation involves multiple interdependent steps, including identifying commensurate moiré lattice vectors, constructing moiré structures, incorporating relaxation effects, building large-scale Hamiltonians, and computing band structures or topological quantities. These tasks are often handled by separate scripts with inconsistent conventions, which complicates parameter scans, reproducibility, and portability across computing environments. Moreover, such computations typically require substantial technical expertise. Solution method: This package provides a unified JSON-based command-line driver that organizes calculations into structure, tight-binding, and continuum k · p workflows, while ensuring consistent conventions and recording metadata for reproducibility. The geometry modules identify moiré lattice vectors and lattice type, and can include relaxation through Fourier-based relaxation displacement fields. The tight-binding workflows use monolayer tight-binding models and a Slater-Koster-like method to build moiré Hamiltonians, which are stored and processed efficiently in sparse formats. The continuum k · p workflows construct plane-wave Hamiltonians containing kinetic and coupling terms. The eigenvalue problems are solved using parallel dense diagonalization or iterative sparse solvers, enabling scalable band-structure calculations. Results are output in standardized formats for visualization and further analysis.