Related papers: OPTIMADE, an API for exchanging materials data
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…
Atomistic structural data are central to materials science, condensed matter physics, and chemistry, and are increasingly digitised across diverse repositories and databases. Interoperable access to these heterogeneous data sources enables…
Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are increasingly tabulated in open databases. The OPTIMADE API is a…
Driven by the recent rapid increase in the number of materials databases published (open and commercial), I discuss here some perspectives on the growing need for standardized, interoperable, open databases. The field of computational…
The continued advancement of science depends on shared and reproducible data. In the field of computational materials science and rational materials design this entails the construction of large open databases of materials properties. To…
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them.…
In the materials design domain, much of the data from materials calculations are stored in different heterogeneous databases. Materials databases usually have different data models. Therefore, the users have to face the challenges to find…
Water resource management is of crucial societal and economic importance, requiring a strong capacity for anticipating environmental change. Progress in physical process knowledge, numerical methods and computational power, allows us to…
Methodology adapted from data science sparked the field of materials informatics, and materials databases are at the heart of it. Applying artificial intelligence to these databases will allow the prediction of properties of complex organic…
Heterogeneous distributed systems, including the Internet of Things (IoT) or distributed cyber-physical systems (CPS), often suffer a lack of interoperability and security, which hinders the wider deployment of such systems. Specifically,…
AI agents and business automation tools interacting with external web services require standardized, machine-readable information about their APIs in the form of API specifications. However, the information about APIs available online is…
This paper contains a brief discussion of the Application Development Environment (ADE) that is used to build database applications involving the graphical user interface (GUI). ADE computing separates the database access and the user…
The Open Knowledgebase of Interatomic Models (OpenKIM) is an NSF Science Gateway that archives fully functional computer implementations of interatomic models (potentials and force fields) and simulation codes that use them to compute…
Developing large-scale foundational datasets is a critical milestone in advancing artificial intelligence (AI)-driven scientific innovation. However, unlike AI-mature fields such as natural language processing, materials science,…
RESTful APIs are central in developing interoperable, modular, and maintainable software systems in enterprises today. Also, it is essential to support system evolution, service interoperability, and governance across organizational…
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…
When designing a new API for a large project, developers need to make smart design choices so that their code base can grow sustainably. To ensure that new API components are well designed, developers can learn from existing API components.…
MaRDI Open Interfaces is a software project aimed at improving reuse and interoperability in Scientific Computing by alleviating the difficulties of crossing boundaries between different programming languages, in which numerical packages…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archival and dissemination services for raw and curated data,…