Related papers: Uploading User-Defined Functions onto the AMIDAS W…

Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing…

This paper presents ADAMANT, a set of software modules that provides grasp planning capabilities to an existing robot planning and control software framework. Our presented work allows a user to adapt a manipulation task to be used under…

The static properties of code repositories, e.g., lines of code, dependents, dependencies, etc. can be readily scraped from code hosting platforms such as GitHub, and from package management systems such as npm for JavaScript; Although no…

Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power and theoretical methods. This paper introduces a novel,…

The development process of web information systems nowadays improved a lot regarding effectiveness and tool support, but still contains many redundant steps for similar tasks. In order to overcome this, we use a model-driven approach to…

Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and…

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and…

Machine learning approaches have the potential to approximate Density Functional Theory (DFT) for atomistic simulations in a computationally efficient manner, which could dramatically increase the impact of computational simulations on…

ALMA products are stored in the Science Archive in the form of FITS images. It is a common idea that the FITS image headers should collect in their keywords all the information that an archive User might want to search for in order to…

The World Wide Web (WWW) is a wonderful tool to provide users with documentation and tools that make the preparation and running of an experiment a little easier. We present a set of tools that allow one to estimate the activation of a…

We developed a portable code for dissipative particle dynamics (DPD) simulations. This Fortran program named CAMUS has a couple of notable features. One is the omission of constructing the so-called neighboring particles list, providing a…

ALMA is estimated to generate TB scale data during only one observation; astronomers manage to identify which part of the data they are really interested in. Now we have been developing new GUI software for this purpose utilizing the VO…

A WWW interface for the simulation of spectral energy distributions of optically thin dust configurations with an embedded radiative source is presented. The density distribution, radiative source, and dust parameters can be selected either…

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials…

The Python functions distributed with this article can be used for calculating the parameters of multichannel quantum defect theory models describing excited bound states of complex atoms. These parameters are obtained by fitting a model to…

The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…

Activity diagrams (ADs) have recently become widely used in the modeling of workflows, business processes, and web-services, where they serve various purposes, from documentation, requirement definitions, and test case specifications, to…

The Atom portal, udel.edu/atom, provides the scientific community with easily accessible high-quality data about properties of atoms and ions, such as energies, transition matrix elements, transition rates, radiative lifetimes, branching…

Quantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL). The usefulness of the constructed potentials is often limited by the high effort required…

IT professionals have no simple tool to create phishing websites and raise the awareness of users. We developed a prototype that can dynamically mimic websites by using enriched screenshots, which requires no additional programming…