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Workflow Engineering in Materials Design within the BATTERY 2030 + Project
Author(s) -
Schaarschmidt Joerg,
Yuan Jie,
Strunk Timo,
Kondov Ivan,
Huber Sebastiaan P.,
Pizzi Giovanni,
Kahle Leonid,
Bölle Felix T.,
Castelli Ivano E.,
Vegge Tejs,
Hanke Felix,
Hickel Tilmann,
Neugebauer Jörg,
Rêgo Celso R. C.,
Wenzel Wolfgang
Publication year - 2022
Publication title -
advanced energy materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.08
H-Index - 220
eISSN - 1614-6840
pISSN - 1614-6832
DOI - 10.1002/aenm.202102638
Subject(s) - workflow , documentation , computer science , systems engineering , protocol (science) , software engineering , process (computing) , selection (genetic algorithm) , adaptation (eye) , workflow technology , battery (electricity) , engineering , database , medicine , power (physics) , physics , alternative medicine , optics , pathology , quantum mechanics , artificial intelligence , programming language , operating system
In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High‐throughput simulations increasingly aid researchers in selecting the most promising materials for experimental studies or by providing insights inaccessible by experiment. However, this often requires multiple simulation tools to meet the modeling goal. As a result, methods and tools are needed to enable extensive‐scale simulations with streamlined execution of all tasks within a complex simulation protocol, including the transfer and adaptation of data between calculations. These methods should allow rapid prototyping of new protocols and proper documentation of the process. Here an overview of the benefits and challenges of workflow engineering in virtual material design is presented. Furthermore, a selection of prominent scientific workflow frameworks used for the research in the BATTERY 2030 + project is presented. Their strengths and weaknesses as well as a selection of use cases in which workflow frameworks significantly contributed to the respective studies are discussed.