相关论文: MSGCorep: A package for corepresentations of magne…

We have developed a Mathematica program package SpaceGroupIrep which is a database and tool set for irreducible representations (IRs) of space group in BC convention, i.e. the convention used in the famous book "The mathematical theory of…

The calculation of (co)irreducible representations of energy bands at high-symmetry points (HSPs) is essential for high-throughput research on topological materials based on symmetry-indicators or topological quantum chemistry. However,…

We present an open-source software package IRSSG for investigating magnetic systems with spin space groups (SSGs). The package works within the density functional theory (DFT) framework and requires wavefunctions from DFT codes, such as…

We present a Mathematica program package MagneticTB, which can generate the tight-binding model for arbitrary magnetic space group. The only input parameters in MagneticTB are the (magnetic) space group number and the orbital information in…

This article introduces MCNP-GO (https://github.com/afriou/mcnpgo), a Python package designed to manipulate and assemble MCNP input files, allowing users to assemble a set of independent objects, each described by a valid MCNP file, into a…

Sparse linear algebra kernels play a critical role in numerous applications, covering from exascale scientific simulation to large-scale data analytics. Offloading linear algebra kernels on one GPU will no longer be viable in these…

Exponents and logarithms are fundamental components in many important applications such as logistic regression, maximum likelihood, relative entropy, and so on. Since the exponential cone can be viewed as the epigraph of perspective of the…

OGRePy is a modern, open-source Python package designed to perform symbolic tensor calculations, with a particular focus on applications in general relativity. Built on an object-oriented architecture, OGRePy encapsulates tensors, metrics,…

The $k\cdot p$ effective Hamiltonians have been widely applied to predict a large variety of phenomena in condensed matter systems. Currently, the popular way to construct a $k\cdot p$ Hamiltonian is in a case-by-case manner, which…

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…

This article is intended to an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration. The effort of mathematicians in field of the group…

Magpy is a C++ accelerated Python package for modelling and simulating the magnetic dynamics of nano-sized particles. Nanoparticles are modelled as a system of three-dimensional macrospins and simulated with a set of coupled stochastic…

Microscopy and particle-based simulations are both powerful techniques to study aggregated particulate matter such as colloidal gels. The data provided by these techniques often contains information on a wide array of length scales, but…

We present NuMagSANS, a GPU-accelerated software package for calculating nuclear and magnetic small-angle neutron scattering (SANS) cross sections and correlation functions. The program allows users to import position-dependent nuclear…

In order to help in the identification of INTEGRAL/ISGRI sources, we have developed a software package which allows a rapid and detailed cross-correlation to be performed between various source catalogues. It allows subsets of catalogues to…

In this work, we exhaust all the spin-space symmetries, which fully characterize collinear, non-collinear, commensurate, and incommensurate spiral magnetism, and investigate enriched features of electronic bands that respect these…

TurboGAP is a software package designed for efficient molecular dynamics simulations using Gaussian Approximation Potential (GAP) machine-learning interatomic potentials (MLIP). In this work, we enhance the capabilities of TurboGAP for…

Navigating rigid body objects through crowded environments can be challenging, especially when narrow passages are presented. Existing sampling-based planners and optimization-based methods like mixed integer linear programming (MILP)…

We have developed MGGPOD, a user-friendly suite of Monte Carlo codes built around the widely used GEANT (Version 3.21) package. The MGGPOD Monte Carlo suite and documentation are publicly available for download. MGGPOD is an ideal tool for…

Multiplexed imaging data are revolutionizing our understanding of the composition and organization of tissues and tumors. A critical aspect of such tissue profiling is quantifying the spatial relationship relationships among cells at…