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We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…
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…
While machine-learned interatomic potentials (MLIPs) accelerate phonon dispersion calculations, merely identifying dynamical instabilities in computationally predicted materials is insufficient; automated pathways to resolve them 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…
Linear operators and optimisation are at the core of many algorithms used in signal and image processing, remote sensing, and inverse problems. For small to medium-scale problems, existing software packages (e.g., MATLAB, Python numpy and…
We present a MATLAB package called the Pha-sorArray Toolbox that has been developed to make harmonic analysis and control methods both practical and user-friendly. The toolbox adopts an object-oriented architecture that enables intuitive…
We introduce an algorithm for the reduction of computer generated atomistic polymer samples to networks of primitive paths. By examining network ensembles of Polyethylene and cis-1,4 Polybutadiene melts, we quantify the underlying…
In this study, a versatile methodology for initiating polymerization from monomers in highly cross-linked materials is investigated. As polymerization progresses, force-field parameters undergo continuous modification due to the formation…
We present a newly developed software package which implements a wide range of routines frequently used in Weak Gravitational Lensing (WL). With the continuously increasing size of the WL scientific community we feel that easy to use…
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-)…
We present computer simulations of a dynamic Monte Carlo algorithm for polymer chains on the FCC lattice which takes explicitly into account the possibility to overcome topological constraints by controlling the rate at which nearby polymer…
Understanding and predicting polymer solubility in various solvents is critical for applications ranging from recycling to pharmaceutical formulation. This work presents a deep learning framework that predicts polymer solubility, expressed…
PiML (read $\pi$-ML, /`pai`em`el/) is an integrated and open-access Python toolbox for interpretable machine learning model development and model diagnostics. It is designed with machine learning workflows in both low-code and high-code…
We present the Python Tree Tensor Network package (pyTTN) for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN), or equivalently the multi-layer multiconfiguration…
Numerical stability is a crucial requirement of reliable scientific computing. However, despite the pervasiveness of Python in data science, analyzing large Python programs remains challenging due to the lack of scalable numerical analysis…
pandapower is a Python based, BSD-licensed power system analysis tool aimed at automation of static and quasi-static analysis and optimization of balanced power systems. It provides power flow, optimal power flow, state estimation,…
Due to the complex characteristics of bottle-brush polymers, it became a challenge to develop an efficient algorithm for studying such macromolecules under various solvent conditions or some constraints in the space by using computer…
In this paper, we present the Python package PSY-TaLiRo which is a toolbox for temporal logic robustness guided falsification of Cyber-Physical Systems (CPS). PSY-TaLiRo is a completely modular toolbox supporting multiple temporal logic…
We present a Python package called Modular Petri Net Assembly Toolkit (MPAT) that empowers users to easily create large-scale, modular Petri Nets for various spatial configurations, including extensive spatial grids or those derived from…
The R package MixMashNet provides an integrated framework for estimating and analyzing single and multilayer networks using Mixed Graphical Models (MGMs), accommodating continuous, count, and categorical variables. In the multilayer…