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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…
Documents containing mathematical content remain largely inaccessible to blind and visually impaired readers because they are predominantly published as untagged PDF which does not include the semantic data necessary for effective…
As the quantity and resolution of spectral-cubes from optical/infrared and radio surveys increase, desktop-based visualization and analysis solutions must adapt and evolve. Novel immersive 3D environments such as the CAVE2 at Monash…
A recent paper on visualizing the sensitivity of hadronic experiments to nucleon structure [1] introduces the tool PDFSense which defines measures to allow the user to judge the sensitivity of PDF fits to a given experiment. The sensitivity…
Advances in imaging methods such as electron microscopy, tomography and other modalities are enabling high-resolution reconstructions of cellular and organelle geometries. Such advances pave the way for using these geometries for…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
The quest for deeper understanding of biological systems has driven the acquisition of increasingly larger multidimensional image datasets. Inspecting and manipulating data of this complexity is very challenging in traditional visualization…
Although the principal physical behaviour of a material is inherently connected to its fundamental crystal structure, the behaviours observed in the real-world are often driven by the microstructure, which for many polycrystalline…
At present each neutron scattering facility has its own set of data treatment software, normally based on a proprietary data format. The travelling scientist is either forced to continually learn new software or to write conversion routines…
Metal-Organic Frameworks (MOFs) are a class of modular, porous crystalline materials that have great potential to revolutionize applications such as gas storage, molecular separations, chemical sensing, catalysis, and drug delivery. The…
Visualizations have become an indispensable part of the scientific process. A vibrant ecosystem of visualization tools exists, catering to a wide variety of different needs. Real-time visualizations of numerical simulations offer scientists…
Mesh repair is a long-standing challenge in computer graphics and related fields. Converting defective meshes into watertight manifold meshes can greatly benefit downstream applications such as geometric processing, simulation, fabrication,…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
OSMnx is a Python package for downloading, modeling, analyzing, and visualizing urban networks and any other geospatial features from OpenStreetMap data. A large and growing body of literature uses it to conduct scientific studies across…
Open Universe for blazars is a set of high-transparency data products for blazar science, and the tools designed to generate them. Blazar astrophysics is becoming increasingly data driven, depending on the integration and combined analysis…
The interstellar medium (ISM) exhibits complex, multi-scale structures that are challenging to study due to their projection into two-dimensional (2D) column density maps. We present the Volume Density Mapper, a novel algorithm based on…
Molecular dynamics (MD) simulations enable the description of ma- terial properties and processes with atomistic detail by numerically solv- ing the time evolution of every atom in the system. We introduce Poly- merModeler, a…
We introduce a general range of science drivers for using the Virtual Observatory (VO) and identify some common aspects to these as well as the advantages of VO data access. We then illustrate the use of existing VO tools to tackle multi…
Geometrical Volume-of-Fluid (VoF) methods mainly support structured meshes, and only a small number of contributions in the scientific literature report results with unstructured meshes and three spatial dimensions. Unstructured meshes are…
We describe a framework for interactive molecular dynamics in a multiuser virtual reality environment, combining rigorous cloud-mounted physical atomistic simulation with commodity virtual reality hardware, which we have made accessible to…