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Recent advances in Foundation Models for Materials Science are poised to revolutionize the discovery, manufacture, and design of novel materials with tailored properties and responses. Although great strides have been made, successes have…
Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH…
In recent years, numerical simulations have become indispensable for addressing complex astrophysical problems. The MagnetoHydroDynamics (MHD) framework represents a key tool for investigating the dynamical evolution of astrophysical…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Trusses are load-carrying light-weight structures consisting of bars connected at joints ubiquitously applied in a variety of engineering scenarios. Designing optimal trusses that satisfy functional specifications with a minimal amount of…
As a star orbits the center of its host galaxy, the trajectory is encompassed within a 3D toroid. The orbit probes all points in this toroid, unless its orbital frequencies exhibit integer ratios (commensurate frequencies), in which case a…
Moir\'e superlattices in the twisted bilayer graphene provide an unprecedented platform to investigate a wide range of exotic quantum phenomena. Recently, the twist degree of freedom has been introduced into various classical wave systems,…
In recent years, the concept of kirigami has been used in creating deployable structures for various scientific and technological applications. While high-fidelity Finite Element Analysis (FEA) is the standard for analyzing stress…
Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…
Despite the rapidly evolving field of computational electromagnetics, few open-source tools have managed to tackle the problem of automatic mesh generation for properly discretizing the problem of interest into a finite set of elements…
Synthetic turbulence is a relevant tool to study complex astrophysical and space plasma environments inaccessible by direct simulation. However, conventional models lack intermittent coherent structures, which are essential in realistic…
Recent developments in the engineering of metamaterials have brought forth a myriad of mesmerizing mechanical properties that do not exist in ordinary solids. Among these, twisting metamaterials, acoustical chirality, or Willis coupling are…
We present an open-source tensor network Python library for quantum many-body simulations. At its core is an abelian-symmetric tensor, implemented as a sparse block structure managed by logical layer on top of dense multi-dimensional array…
The crystallographic texture is a key organization feature of many technical and biological materials. In these materials, especially hierarchically structured ones, the preferential alignment of the nano constituents is heavily influencing…
Moire superlattices are twisted bilayer materials, in which the tunable interlayer quantum confinement offers access to new physics and novel device functionalities. Previously, moire superlattices were built exclusively using materials…
HYPERTILING is a high-performance Python library for the generation and visualization of regular hyperbolic lattices embedded in the Poincar\'e disk model. Using highly optimized, efficient algorithms, hyperbolic tilings with millions of…
2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. To assist in the selection of suitable substrates for the…
We present PyAtoms, an interactive open-source software that rapidly simulates atomic-scale scanning tunneling microscopy (STM) and other scanning probe microscopy (SPM) images of two-dimensional (2D) layered materials, moir\'{e} systems,…
We present kikuchipy, an open-source toolbox for analysis of electron backscatter diffraction patterns, written in Python. The software is capable of both Hough and dictionary indexing and orientation and/or projection center refinement of…