相关论文: Generating Periodic Grain Boundary Structures: Alg…

\texttt{Mixture-Models} is an open-source Python library for fitting Gaussian Mixture Models (GMM) and their variants, such as Parsimonious GMMs, Mixture of Factor Analyzers, MClust models, Mixture of Student's t distributions, etc. It…

We propose a spectral viewpoint for grain boundaries that are generally quasiperiodic. To accurately capture the spectra computationally, it is crucial to adopt the projection method for quasiperiodic functions. Armed with the…

Ordinary Coincidence Site Lattices (CSLs) are defined as the intersection of a lattice $\Gamma$ with a rotated copy $R\Gamma$ of itself. They are useful for classifying grain boundaries and have been studied extensively since the mid…

In this work, we present bayesgrid, an open-source python toolbox for generating synthetic power transmission-distribution systems for any geographical location worldwide, using the publicly available data from OpenStreetMap (OSM). The…

Grain boundaries have extensive influence on the performance of crystal materials. However, the atomic-scale structure and its relation with local and crystallographic symmetries remain elusive in low-symmetry crystals. Herein, we find that…

We introduce bindings that enable the convenient, efficient, and reliable use of software modules of CGAL (Computational Geometry Algorithm Library), which are written in C++, from within code written in Python. There are different tools…

We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…

Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…

Grain boundary plane distributions are widely used to infer the mechanisms governing grain boundary formation in polycrystalline materials. We show that such interpretations are inherently ambiguous. Using a unified eight-parameter boundary…

Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…

Data based materials science is the new promise to accelerate materials design. Especially in computational materials science, data generation can easily be automatized. Usually, the focus is on processing and evaluating the data to derive…

Python bindings are a critical bridge between high-performance C++ libraries and the flexibility of Python, enabling rapid prototyping, reproducible experiments, and integration with simulation and learning frameworks in robotics research.…

We present a new Matlab toolbox for generating phase and amplitude patterns for digital micro-mirror device (DMD) and liquid crystal (LC) based spatial light modulators (SLMs). This toolbox consists of a collection of algorithms commonly…

Numerical software in computational science and engineering often relies on highly-optimized building blocks from libraries such as BLAS and LAPACK, and while such libraries provide portable performance for a wide range of computing…

Synthetic data is widely used in various domains. This is because many modern algorithms require lots of data for efficient training, and data collection and labeling usually are a time-consuming process and are prone to errors.…

Generative Foundation Models (GFMs) have achieved remarkable success in producing high-quality synthetic data for images and text. However, their application to tabular data presents significant challenges due to the heterogeneous nature of…

We initiate an open-source library for the efficient analysis of temporal graphs. We consider one of the standard models of dynamic networks in which each edge has a discrete timestamp and transition time. Recently there has been a massive…

In this paper, we introduce Pysimfrac, a open-source python library for generating 3-D synthetic fracture realizations, integrating with fluid simulators, and performing analysis. Pysimfrac allows the user to specify one of three fracture…

OpenSBLI is an open-source code-generation system for compressible fluid dynamics (CFD) on heterogeneous computing architectures. Written in Python, OpenSBLI is an explicit high-order finite-difference solver on structured curvilinear…

Cut-generating linear programs (CGLPs) play a key role as a separation oracle to produce valid inequalities for the feasible region of mixed-integer programs. When incorporated inside branch-and-bound, the cutting planes obtained from CGLPs…