相关论文: OpenMX Viewer: A web-based crystalline and molecul…

With the development of high-speed electron detectors, four-dimensional scanning transmission electron microscopy (4D-STEM) has emerged as a powerful tool for characterizing microstructures in material science and life science. However, the…

We present ChromoSkein, a web-based tool for visualizing three-dimensional chromatin models. The spatial organization of chromatin is essential to its function. Experimental methods, namely Hi-C, reveal the spatial conformation but output a…

VOSviewer is a computer program for creating, visualizing, and exploring bibliometric maps of science. In this report, the new text mining functionality of VOSviewer is presented. A number of examples are given of applications in which…

Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to…

Information visualization applications have become ubiquitous, in no small part thanks to the ease of wide distribution and deployment to users enabled by the web browser. Scientific visualization applications, relying on native code…

Multilayer relationships among entities and information about entities must be accompanied by the means to analyze, visualize, and obtain insights from such data. We present open-source software (muxViz) that contains a collection of…

Molecular line emissions are commonly used to trace the distribution and properties of molecular Interstellar Medium (ISM). However, the emissions are heavily blended on the Galactic disk toward the inner Galaxy because of the relatively…

Understanding the chemical structure from a graphical representation of a molecule is a challenging image caption task that would greatly benefit molecule-centric scientific discovery. Variations in molecular images and caption subtasks…

Real-time visualization of computational simulations running over graphics processing units (GPU) is a valuable feature in modern science and technological research, as it allows researchers to visually assess the quality and correctness of…

We present the VASPKIT, a command-line program that aims at providing a powerful and user-friendly interface to perform high-throughput analysis of a variety of material properties from the raw data produced by the VASP code. It consists of…

FROG is a generic framework dedicated to visualisation of events in high energy experiment. It is suitable to any particular physics experiment or detector design. The code is light (<3 MB) and fast (browsing time ~20 events per second for…

Vector fields are one of the fundamental parts of mathematics which are key for modelling many physics phenomena such as electromagnetic fields or fluid and gas flows. Fields found in nature often exhibit complex structures which can be…

Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…

Several visualization schemes have been developed for imaging materials at the atomic level through atom probe tomography. The main shortcoming of these tools is their inability to parallel process data using multi-core computing units to…

3D visualization is an important data analysis and knowledge discovery tool, however, interactive visualization of large 3D astronomical datasets poses a challenge for many existing data visualization packages. We present a solution to…

In the modern drug discovery process, medicinal chemists deal with the complexity of analysis of large ensembles of candidate molecules. Computational tools, such as dimensionality reduction (DR) and classification, are commonly used to…

MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new interface with OpenMM to be used as an MM client program and we…

Scientific data sets continue to increase in both size and complexity. In the past, dedicated graphics systems at supercomputing centers were required to visualize large data sets, but as the price of commodity graphics hardware has dropped…

The DXRD program suite consisting of a series of dynamical-theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphic user interfaces (GUIs) allow general users to make complicated…

RaDMaX online is a major update to the previously published RaDMaX (Radiation Damage in Materials analysed with X-ray diffraction) software [Souilah, Boulle & Debelle, J. Appl. Cryst. (2016) 49, 311-316]. This program features a user…