相关论文: PyXtal: a Python Library for Crystal Structure Gen…
We present the open-source image processing software package PySAP (Python Sparse data Analysis Package) developed for the COmpressed Sensing for Magnetic resonance Imaging and Cosmology (COSMIC) project. This package provides a set of…
Version 14 of XtalOpt, an evolutionary multi-objective global optimization algorithm for crystal structure prediction, is now available for download from its official website https://xtalopt.github.io, and the Computer Physics…
We present the pyerrors python package for statistical error analysis of Monte Carlo data. Linear error propagation using automatic differentiation in an object oriented framework is combined with the $\Gamma$-method for a reliable…
Three-dimensional topology optimization (TO) is a powerful technique in engineering design, but readily usable, open-source implementations remain limited within the popular Python scientific environment. This paper introduces PyTopo3D, a…
Focused optical fields are key to a multitude of applications involving light-matter interactions, such as optical microscopy, single-molecule spectroscopy, optical tweezers, lithography, or quantum coherent control. A detailed vectorial…
Call graphs play an important role in different contexts, such as profiling and vulnerability propagation analysis. Generating call graphs in an efficient manner can be a challenging task when it comes to high-level languages that are…
The package \textsf{clayton} is designed to be intuitive, user-friendly, and efficient. It offers a wide range of copula models, including Archimedean, Elliptical, and Extreme. The package is implemented in pure \textsf{Python}, making it…
Presented here is decryst, a software suite for structure determination from powder diffraction, which uses the direct space method, and is able to apply anti-bump constraints automatically and efficiently during the procedure of global…
This paper presents a Python software package, Ph3pyWF, providing a more convenient platform to realize high-throughput analysis of lattice thermal conductivity for ceramic materials. The interface of Ph3pyWF is friendly for users with…
High-fidelity simulation has become essential to the design and control of soft robots, where large geometric deformations and complex contact interactions challenge conventional modeling tools. Recent advances in the field demand…
In this technical report, we describe a new version of SimpleSBML which provides an easier to use interface to python-libSBML allowing users of Python to more easily construct, edit, and inspect SBML based models. The most commonly used…
The principles of automation and innovation serve as foundational elements for advancement in contemporary science and technology. Here, we introduce Pygen, an automation platform designed to empower researchers, technologists, and…
Backward stability is a desirable property for a well-designed numerical algorithm: given an input, a backward stable floating-point program produces the exact output for a nearby input. While automated tools for bounding the forward error…
We present PYSKL: an open-source toolbox for skeleton-based action recognition based on PyTorch. The toolbox supports a wide variety of skeleton action recognition algorithms, including approaches based on GCN and CNN. In contrast to…
PyKOALA is an innovative Python-based library designed to provide a robust and flexible framework for Integral Field Spectroscopy (IFS) data reduction. By addressing the complexities of transforming raw measurements into scientifically…
Plasma fractals is a technique to generate random and realistic clouds, textures and terrains~-- traditionally using recursive subdivision. We demonstrate a new approach, based on iterative expansion. It gives a family of algorithms that…
For a very long time, computational approaches to the design of new materials have relied on an iterative process of finding a candidate material and modeling its properties. AI has played a crucial role in this regard, helping to…
Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
This work addresses the challenge of analyzing geometric structures using Kendall's 3D Shape Space. While Riemannian geometry provides a robust framework for shape analysis (independent of scale, position, and orientation) the transition…