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The acceleration of materials discovery requires digital platforms that go beyond data repositories to embed learning, optimization, and decision-making directly into research workflows. We introduce DataScribe, an AI-native, cloud-based…
We present iSLAT (the Interactive Spectral-Line Analysis Tool), a python-based graphical tool that allows users to interactively explore and manually fit line emission observed in molecular spectra. iSLAT adopts a simple slab model that…
The number of published articles in the field of materials science is growing rapidly every year. This comparatively unstructured data source, which contains a large amount of information, has a restriction on its re-usability, as the…
Modern geological studies and mineral exploration techniques rely heavily on being able to digitally visualise and interpret data. Rare earth elements (REEs) are vital for renewable energy technologies. REE concentrations, when normalised…
Purpose: As interest in CEST-MRI grows, particularly in the preclinical setting, the necessity for standardized and easy-to-use acquisition and data analysis pipelines has become apparent. While vendors have increasingly introduced support…
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…
A computer algorithm to search symmetries of crystal structures as implemented in the \texttt{spglib} code is described. An iterative algorithm is employed to robustly identify space group types tolerating a certain amount of distortion in…
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…
Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
The Sand Atlas is a publicly accessible repository dedicated to the collection, processing, and sharing of high-resolution 3D models of sand-sized particles. This dataset offers valuable insights into the morphology of a wide variety of…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
The THERMOS toolkit has been developed to calculate radiative properties of plasmas. This article contains a brief survey of some of its key features used by calculation of opacities and emissivities and by analysis of specific experiments.…
Modern materials science generates vast and diverse datasets from both experiments and computations, yet these multi-source, heterogeneous data often remain disconnected in isolated "silos". Here, we introduce MaterialsGalaxy, a…
Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…
Data clustering is a common unsupervised learning method frequently used in exploratory data analysis. However, identifying relevant structures in unlabeled, high-dimensional data is nontrivial, requiring iterative experimentation with…
Quantum computing's transition from theory to reality has spurred the need for novel software tools to manage the increasing complexity, sophistication, toil, and fallibility of quantum algorithm development. We present Qualtran, an…
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…
An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…
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…