Workshop on PIDs within NFDI: Report of the Working Group “Persistent Identifiers (PID)” of the Section Common Infrastructures of the NFDI

In order to gain an overview of the current state of the discussion on PIDs and for the identification of use cases for the initiation phase of a PID service within the NFDI basic services, the working group Persistent Identifier of the Section Common Infrastructures of the NFDI hosted an online workshop in January 2023. In the course of the workshop, members of nine different NFDI consortia presented the current application of PIDs in their consortia

OPTIMADE, an API for exchanging materials data

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification

OPTIMADE, an API for exchanging materials data

: The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification

OPTIMADE, an API for exchanging materials data.

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

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 and chemical data. Since the first release of the OPTIMADE specification (v1.0), the API has undergone significant development, leading to the upcoming v1.2 release, and has underpinned multiple scientific studies. In this work, we highlight the latest features of the API format, accompanying software tools, and provide an update on the implementation of OPTIMADE in contributing materials databases. We end by providing several use cases that demonstrate the utility of the OPTIMADE API in materials research that continue to drive its ongoing development

Roadmap on machine learning in electronic structure

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, and often more accurate approaches. The new approaches, that we collectively label by machine learning, have their origins in the fields of informatics and artificial intelligence, but are making rapid inroads in all other branches of science. With this in mind, this Roadmap article, consisting of multiple contributions from experts across the field, discusses the use of machine learning in materials science, and share perspectives on current and future challenges in problems as diverse as the prediction of materials properties, the construction of force-fields, the development of exchange correlation functionals for density-functional theory, the solution of the many-body problem, and more. In spite of the already numerous and exciting success stories, we are just at the beginning of a long path that will reshape materials science for the many challenges of the XXIth century

Roadmap on data-centric materials science

Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transformative shift towards managing vast data collections, digital repositories, and innovative data analytics methods. The integration of artificial intelligence and its subset machine learning, has become pivotal in addressing all these challenges. This Roadmap on Data-Centric Materials Science explores fundamental concepts and methodologies, illustrating diverse applications in electronic-structure theory, soft matter theory, microstructure research, and experimental techniques like photoemission, atom probe tomography, and electron microscopy. While the roadmap delves into specific areas within the broad interdisciplinary field of materials science, the provided examples elucidate key concepts applicable to a wider range of topics. The discussed instances offer insights into addressing the multifaceted challenges encountered in contemporary materials research

Description of languages based on object-oriented meta-modelling

In dieser Dissertation, schaue ich auf objekt-orientierte Metamodellierung und wie sie verwendet werden kann, um Computersprachen zu beschreiben. Dabei, fokussiere ich mich nicht nur auf die Beschreibung von Sprachen, sondern auch auf die Verwendung von Sprachbeschreibungen zur automatischen Erzeugung von Sprachwerkzeugen aus Sprachbeschreibungen. Ich nutze die Idee von Metasprachen und Metawerkzeugen. Metasprachen werden verwendet um bestimmte Sprachaspekte, wie Notationen und Semantiken, zu beschreiben, und Metawerkzeuge werden verwendet um Sprachwerkzeuge wie Editoren und Interpreter aus entsprechenden Beschreibungen zu erzeugen. Diese Kombination von Beschreibung und automatischer Entwicklung von Werkzeugen ist als Domänenspezifische Modellierung (DSM) bekannt. Ich verwende DSM basierend auf objekt-orientierter Metamodellierung zur Beschreibung der wichtigen Aspekte ausführbarer Computersprachen. Ich untersuche existierende Metasprachen und Metawerkzeuge für die Beschreibung von Sprachvorkommen, ihrer konkreten Repräsentation und Semantik. Weiter, entwickle ich eine neue Plattform zur Beschreibung von Sprachen basierend auf dem CMOF-Modell der OMG MOF 2.x Empfehlungen. Ich entwickle eine Metasprache und Metawerkzeug für textuelle Notationen. Schlussendlich, entwickle ich eine graphische Metasprache und Metawerkzeug zur Beschreibung von operationaler Semantik von Computersprachen. Um die Anwendbarkeit der vorgestellten Techniken zu prüfen, nehme ich SDL, die Specification and Description Language, als einen Archetypen für textuell notierte Sprachen mit ausführbaren Instanzen. Für diesen Archetyp zeige ich, dass die präsentierten Metasprachen und Metawerkzeuge es erlauben solche Computersprachen zu beschreiben und automatisch Werkzeuge für diese Sprachen zu erzeugen.In this thesis, I look into object-oriented meta-modelling and how it can be used to describe computer languages. Thereby, I do not only focus on describing languages, but also on utilising the language descriptions to automatically create language tools from language descriptions. I use the notion of meta-languages and meta-tools. Meta-languages are used to describe certain language aspects, such as notation or semantics, and meta-tools are used to create language tools, such as editors or interpreters, from corresponding descriptions. This combination of describing and automated development of tools is known as domain specific modelling (DSM). I use DSM based on object-oriented meta-modelling to describe all important aspects of executable computer languages. I look into existing meta-languages and meta-tools for describing language utterances, their concrete representation, and semantics. Furthermore, I develop a new platform to define languages based on the CMOF-model of the OMG MOF 2.x recommendations. I develop a meta-language and meta-tool for textual language notations. Finally, I develop a new graphical meta-language and meta-tool for describing the operational semantics of computer languages. To prove the applicability of the presented techniques, I take SDL, the Specification and Description Language, as an archetype for textually notated languages with executable instances. For this archetype, I show that the presented meta-languages and meta-tools allow to describe such computer languages and allow to automatically create tools for those languages

Modelling SDL, Modelling Languages

Today’s so ware systems are too complex to implement them and model them using only one language. As a result,modern so ftware engineering uses different languages for different levels of abstraction and different system aspects. Thus to handle an increasing number of related or integrated languages is the most challenging task in the development of tools. We use object oriented metamodelling to describe languages. Object orientation allows us to derive abstract reusable concept definitions (concept classes) from existing languages. Th is language definition technique concentrates on semantic abstractions rather than syntactical peculiarities. We present a set of common concept classes that describe structure, behaviour, and data aspects of high-level modelling languages. Our models contain syntax modelling using the OMG MOF as well as static semantic constraints written in OMG OCL. We derive metamodels for subsets of SDL and UML from these common concepts, and we show for parts of these languages that they can be modelled and related to each other through the same abstract concepts.Peer Reviewe