相关论文: PyXtal: a Python Library for Crystal Structure Gen…

We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point…

PySymmPol is a Python package designed for efficient manipulation of symmetric polynomials. It provides functionalities for working with various types of symmetric polynomials, including elementary, homogeneous, monomial symmetric, (skew-)…

pyssam is a Python library for creating statistical shape and appearance models (SSAMs) for biological (and other) shapes such as bones, lungs or other organs. A point cloud best describing the anatomical 'landmarks' of the organ are…

We introduce a Python framework designed to automate the most common tasks associated with the extraction and upscaling of the statistics of single-impact crater functions to inform coefficients of continuum equations describing surface…

Creating and maintaining computer readable geometries for use in Monte Carlo Radiation Transport (MCRT) simulations is an error-prone and time-consuming task. Simulating a system often requires geometry from different sources and modelling…

Despite the prevalence of symmetry in scientific linear systems, these structural properties are often underutilized by standard computational software. This paper introduces PySymmetry, an open-source Sage/Python framework that implements…

Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…

Pyxel is a novel python tool for end-to-end detection chain simulation i.e. from detector optical effects to readout electronics effects. It is an easy-to-use framework to host and pipeline any detector effect model. It is suited for…

The increased computational and experimental interest in perovskite systems comprising novel phases and reduced dimensionality has greatly expanded the search space for this class of materials. In similar fields, unified frameworks exist…

Computer-aided design (CAD) has become a critical element in the creation of nanopatterned structures and devices. In particular, with the increased adoption of easy-to-learn programming languages like Python there has been a significant…

To facilitate flexible and efficient structural bioinformatics analyses, new functionality for three-dimensional structure processing and analysis has been introduced into PyCogent -- a popular feature-rich framework for sequence-based…

Mathematical models allow us to gain a deeper understanding of real-world dynamical systems. One of the most powerful mathematical frameworks for modeling real-world phenomena are systems of differential equations. In the majority of fields…

Tunneling ionization is at the core of strong-field and attosecond science. In this paper, we present PyStructureFactor - a general Python code towards the calculation of the structure factor in the tunneling ionization rate of common…

The fractal dimension of a surface allows its degree of roughness to be characterized quantitatively. However, limited effort is attempted to calculate the fractal dimension of surfaces computed from precisely known atomic coordinates from…

With advancements in computational molecular modeling and powerful structure search methods, it is now possible to systematically screen crystal structures for small organic molecules. In this context, we introduce the Python package…

Machine learning is a general-purpose technology holding promises for many interdisciplinary research problems. However, significant barriers exist in crossing disciplinary boundaries when most machine learning tools are developed in…

PyGALAX is a Python package for geospatial analysis that integrates automated machine learning (AutoML) and explainable artificial intelligence (XAI) techniques to analyze spatial heterogeneity in both regression and classification tasks.…

We introduce pyGSL, a Python library that provides efficient implementations of state-of-the-art graph structure learning models along with diverse datasets to evaluate them on. The implementations are written in GPU-friendly ways, allowing…

X-ray propagation-based imaging techniques are well-established at synchrotron radiation and laboratory sources. However, most reconstruction algorithms for such image modalities, also known as phase retrieval algorithms, have been…

Hardware generation languages (HGLs) increase hardware design productivity by creating parameterized modules and test benches. Unfortunately, existing tools are not widely adopted due to several demerits, including limited support for…