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Huge data advent in high-performance computing (HPC) applications such as fluid flow simulations usually hinders the interactive processing and exploration of simulation results. Such an interactive data exploration not only allows…
A large number of powerful, high-quality, and open-source simulation packages exist to efficiently perform molecular dynamics simulations, and their prevalence has greatly accelerated discoveries across a wide range of scientific domains.…
Data assimilation techniques are often confronted with challenges handling complex high dimensional physical systems, because high precision simulation in complex high dimensional physical systems is computationally expensive and the exact…
We present PDFFlow, a new software for fast evaluation of parton distribution functions (PDFs) designed for platforms with hardware accelerators. PDFs are essential for the calculation of particle physics observables through Monte Carlo…
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…
The increasing complexity and volume of data generated by high-throughput computational materials science require robust tools to ensure their accessibility, reproducibility, and reuse. In particular, integrating the FAIR Guiding Principles…
Laboratory scientists are well equipped with statistical tools for univariate data, yet many phenomena of scientific interest are time-variant or otherwise multidimensional. Functional data analysis is one way of approaching such data: by…
Electron ptychography has recently achieved unprecedented resolution, offering valuable insights across diverse material systems, including in three dimensions. However, high-quality ptychographic reconstruction is computationally expensive…
This paper is an invitation to the process systems engineering community to change the paradigm for process plants. The goal is to achieve much easier convergence while retaining accuracy on par with the rigorous models. Accurate plant…
Running complex sets of machine learning experiments is challenging and time-consuming due to the lack of a unified framework. This leaves researchers forced to spend time implementing necessary features such as parallelization, caching,…
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are…
We present a novel Python tool for the analysis of Geant4 simulations that enhances our understanding of coherent phenomena occurring during the interaction of charged particles with crystal planes. This tool compares the total energy of…
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…
To harness the potential of advanced computing technologies, efficient (real time) analysis of large amounts of data is as essential as are front-line simulations. In order to optimise this process, experts need to be supported by…
Tomographic imaging has benefited from advances in X-ray sources, detectors and optics to enable novel observations in science, engineering and medicine. These advances have come with a dramatic increase of input data in the form of faster…
Our predictions for particle physics processes are realized in a chain of complex simulators. They allow us to generate high-fidelity simulated data, but they are not well-suited for inference on the theory parameters with observed data. We…
Numerical simulations of flows are required for numerous applications, and are usually carried out using shallow water equations. We describe the FullSWOF software which is based on up-to-date finite volume methods and well-balanced schemes…
In this article we report the release of a new program for batch processing and visualization of powder diffraction data. The program, which is free-of-charge for non-commercial use and can be obtained with its detailed documentation from…
The Locust simulation package is a new C++ software tool developed to simulate the measurement of time-varying electromagnetic fields using RF detection techniques. Modularity and flexibility allow for arbitrary input signals, while…
Computational physics increasingly depends on large simulation datasets generated by software that remains under active development for many years. In such settings, reproducibility requires not only well documented data but also explicit…