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Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath

Published online by Cambridge University Press:  10 September 2018

Giovanni Pizzi ,
Atsushi Togo  and
Boris Kozinsky
Giovanni Pizzi
Affiliation:
École Polytechnique Fédérale de Lausanne, Switzerland; [email protected]
Atsushi Togo
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Japan; [email protected]
Boris Kozinsky
Affiliation:
Harvard University, USA; [email protected]
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Abstract

The near-exponential expansion in computing resources over the last few decades has enabled a rapid increase in the capabilities of computational science, including applications to materials research. In order to harness the available resources and accelerate the field of materials design, it is critically important to develop robust and reusable automation software for preparing and performing multistep computational workflows, starting with crystal structures and ending with material properties. In the domain of first-principles calculations of crystalline materials, we highlight emerging tools for automated symmetry analysis of the atomic and electronic structure. With automation capabilities in hand, the ever-increasing amount of data also becomes a serious bottleneck in terms of organization, analysis, and reproducibility. We describe some of the progress and strategic challenges in the development of a general infrastructure for coupling computational automation with data management, emphasizing data reproducibility and provenance capture.

Keywords

simulationelectronic structurecrystallographic structurenanoscalenanostructure
Type
Data-Centric Science for Materials Innovation
Information
MRS Bulletin , Volume 43 , Issue 9: Data-Centric Science for Materials Innovation , September 2018 , pp. 696 - 702
Copyright
Copyright © Materials Research Society 2018 

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