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Monte Carlo event generators are central to high-energy physics analysis. However, workflows based on handwritten scripts can be difficult to reuse, modify, and reproduce when multiple Monte Carlo models, tune variations, run variations,…
Hydrogen bonds and other non-covalent interactions play a crucial role in maintaining the structural integrity and functionality of biological macromolecules such as proteins and nucleic acids. Accurate identification and analysis of these…
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…
Understanding and predicting interface diffusion phenomena in materials is crucial for various industrial applications, including semiconductor manufacturing, battery technology, and catalysis. In this study, we propose a novel approach…
Mean-field games (MFGs) are limiting models to approximate $N$-player games, with a number of applications. Despite the ever-growing numerical literature on computation of MFGs, there is no library that allows researchers and practitioners…
In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy…
With a large number of software tools dedicated to the visualisation and/or demonstration of properties of geometric constructions and also with the emerging of repositories of geometric constructions, there is a strong need of linking…
This paper introduces GA-Unity, the first Unity package specifically designed for seamless integration of Geometric Algebra (GA) into collaborative networked applications. Indeed, in such contexts, it has been demonstrated that using…
The traditional workflow in continuum mechanics simulations is that a geometry description -- for example obtained using Constructive Solid Geometry or Computer Aided Design tools -- forms the input for a mesh generator. The mesh is then…
The article presents performance analysis of a real valued neuro genetic algorithm applied for the detection of proportion of the gases found in manhole gas mixture. The neural network (NN) trained using genetic algorithm (GA) leads to…
General purpose computing on graphic processing units (GPU) is a potential method of speeding up scientific computation with low cost and high energy efficiency. We experimented with the particle physics simulation toolkit Geant4 used at…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
The GOSIP (Gigabit Optical Serial Interface Protocol) provides communication via optical fibres between multiple kinds of front-end electronics and the KINPEX PCIe receiver board located in the readout host PC. In recent years a stack of…
Soft particles display highly versatile properties with respect to hard colloids, even more so at fluid-fluid interfaces. In particular, microgels, consisting of a cross-linked polymer network, are able to deform and flatten upon adsorption…
In this paper, we present an InfoVis tool based on Sankey diagrams for the exploration of large combinatorial combinations of IR components - the Grid of Points (GoP). The goal of this tool is to ease the comprehension of the behavior of…
A new molecular simulation toolkit composed of some lately developed force fields and specified models is presented to study the self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by utilizing the…
Pulgon-tools is an open-source software package providing building blocks for the analysis and modeling of quasi-one-dimensional (quasi-1D) periodic systems based on line-group theory. While mature libraries exist for space-group detection…
Data visualization is essential for developing an understanding of a complex system. The power grid is one of the most complex systems in the world and effective power grid research visualization software must 1) be easy to use, 2) support…
Analyzing large-scale graphs provides valuable insights in different application scenarios. While many graph processing systems working on top of distributed infrastructures have been proposed to deal with big graphs, the tasks of profiling…
The analysis, design and development of a graphical programming IDE for mini-robotic agents allows novice users to program robotic agents by a graphical drag and drop interface, without knowing the syntax and semantics of the intermediate…