Related papers: Open-Science Platform for Computational Materials …
Information technology and data science development stimulate transformation in many fields of scientific knowledge. In recent years, a large number of specialized systems for information and knowledge management have been created in…
The "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the…
Workflow management systems allow the users to develop complex applications at a higher level, by orchestrating functional components without handling the implementation details. Although a wide range of workflow engines are developed in…
In this paper, we discuss the need for an integrated software stack that unites artificial intelligence (AI) and modeling and simulation (ModSim) tools to advance scientific discovery. The authors advocate for a unified AI/ModSim software…
As scientific discovery becomes increasingly data-driven, software platforms are needed to efficiently organize and disseminate data from disparate sources. This is certainly the case in the field of materials science. For example,…
Businesses, particularly small and medium-sized enterprises, aiming to start up in Model-Based Design (MBD) face difficult choices from a wide range of methods, notations and tools before making the significant investments in planning,…
The growing amount of data and advances in data science have created a need for a new kind of cloud platform that provides users with flexibility, strong security, and the ability to couple with supercomputers and edge devices through…
This document explores the advantages of integrating open source software and practices in managing a scientific lab, emphasizing reproducibility and the avoidance of pitfalls. It details practical applications from website management using…
The Architecture, Engineering, and Construction (AEC) industry is undergoing rapid digital transformation, producing diverse digital assets such as datasets, computational models, use cases, and educational materials across the built…
To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…
The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…
The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast growing field of research, with contributions from many groups worldwide. Materials data from individual…
Scientific discovery evolves from the experimental, through the theoretical and computational, to the current data-intensive paradigm. Materials science is no exception, especially for computational materials science. In recent years, great…
A metadata schema, named Plasma-MDS, is introduced to support research data management in plasma science. Plasma-MDS is suitable to facilitate the publication of research data following the FAIR principles in domain-specific repositories…
In this paper we present the Open Software Services for Classrooms and Research (OSSCAR) platform. OSSCAR provides an open collaborative environment to develop, deploy and access educational resources in the form of web applications. To…
Sharing scientific data, with the objective of making it fully discoverable, accessible, assessable, intelligible, usable, and interoperable, requires work at the disciplinary level to define in particular how the data should be formatted…
To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it - all while considering the…
The Hybrid Technology Hub and many other research centers work in cross-functional teams whose workflow is not necessarily linear and where in many cases technology advances are done through parallel work. The lack of proper tools and…