Related papers: Materials Cloud, a platform for open computational…
We discuss here our vision for an Open-Science platform for computational Materials Science. Such a platform needs to rely on three pillars, consisting of 1) open data generation tools (including the simulation codes, the scientific…
Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual…
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research software is often developed by scientists with limited…
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…
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…
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,…
Modern materials science generates vast and diverse datasets from both experiments and computations, yet these multi-source, heterogeneous data often remain disconnected in isolated "silos". Here, we introduce MaterialsGalaxy, a…
The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of…
This chapter addresses the forth paradigm of materials research -- big-data driven materials science. Its concepts and state-of-the-art are described, and its challenges and chances are discussed. For furthering the field, Open Data and an…
The transformations, analyses and interpretations of data in scientific workflows are vital for the repeatability and reliability of scientific workflows. This provenance of scientific workflows has been effectively carried out in Grid…
Provenance has been thought of a mechanism to verify a workflow and to provide workflow reproducibility. This provenance of scientific workflows has been effectively carried out in Grid based scientific workflow systems. However, recent…
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…
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for…
Cloud Computing is an Internet based computing, whereby shared resources, software and information, are provided to computers and devices on demand, like the electricity grid. Currently, IaaS (Infrastructure as a Service), PaaS (Platform as…
In order to make results of computational scientific research findable, accessible, interoperable and re-usable, it is necessary to decorate them with standardised metadata. However, there are a number of technical and practical challenges…
Applications that fuse machine learning and simulation can benefit from the use of multiple computing resources, with, for example, simulation codes running on highly parallel supercomputers and AI training and inference tasks on…
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
We describe the development of a scientific cloud computing (SCC) platform that offers high performance computation capability. The platform consists of a scientific virtual machine prototype containing a UNIX operating system and several…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…