Related papers: Crystal Toolkit: A Web App Framework to Improve Us…
Filtergraph is a web application being developed and maintained by the Vanderbilt Initiative in Data-intensive Astrophysics (VIDA) to flexibly and rapidly visualize a large variety of astronomy datasets of various formats and sizes. The…
Technological advances in high performance computing and maturing physical models allow scientists to simulate weather and climate evolutions with an increasing accuracy. While this improved accuracy allows us to explore complex dynamical…
swdatatoolkit is a Python-based scientific software library designed to support the acquisition, preprocessing, and analysis of solar and space weather data. The toolkit consolidates functionality across multiple domains, including data…
According to the FAIR (findability, accessibility, interoperability, and reusability) principles, scientific data should always be stored with machine-readable descriptive metadata. Existing solutions to store data with metadata, such as…
With advancements in computational molecular modeling and powerful structure search methods, it is now possible to systematically screen crystal structures for small organic molecules. In this context, we introduce the Python package…
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…
We present an open source Python library for simulating overlapping (i.e., blended) images of galaxies and performing self-consistent comparisons of detection and deblending algorithms based on a suite of metrics. The package, named…
In the era of gravitational-wave astronomy, general-relativistic simulations of compact objects play a role of paramount importance. These calculations can be performed with the Einstein Toolkit, an open-source and community-supported…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
Crystal-structure phase mapping is a core, long-standing challenge in materials science that requires identifying crystal structures, or mixtures thereof, in synthesized materials. Materials science experts excel at solving simple systems…
The proliferation of physiological sensors opens new opportunities to explore interactions, conduct experiments and evaluate the user experience with continuous monitoring of bodily functions. Commercial devices, however, can be costly or…
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
Variability Search Toolkit (VaST) is a software package designed to find variable objects in a series of sky images. It can be run from a script or interactively using its graphical interface. VaST relies on source list matching as opposed…
Over the past few decades, a vast amount of information on the structure of atomic nuclei has been collected, compiled, and evaluated. Accurate and reliable data are essential for the understanding of the behavior of atomic nuclei.…
Filtergraph is a web application being developed by the Vanderbilt Initiative in Data-intensive Astrophysics (VIDA) to flexibly handle a large variety of astronomy datasets. While current datasets at Vanderbilt are being used to search for…
We introduce NetworKit, an open-source software package for analyzing the structure of large complex networks. Appropriate algorithmic solutions are required to handle increasingly common large graph data sets containing up to billions of…
Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science. However, most of these approaches are limited to predicting specific…
This system paper presents the Topology ToolKit (TTK), a software platform designed for topological data analysis in scientific visualization. TTK provides a unified, generic, efficient, and robust implementation of key algorithms for the…
We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling…
We study Crystal Structure Prediction, one of the major problems in computational chemistry. This is essentially a continuous optimization problem, where many different, simple and sophisticated, methods have been proposed and applied. The…