A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD

A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD

Abstract 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 that make this process difficult to achieve in prac...

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Bibliographic Details
Main Authors: Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Gražulis, Giovanni Pizzi
Format: Article
Language:English
Published: BMC 2017-11-01
Series:Journal of Cheminformatics
Subjects:
DFT
Reproducibility
Provenance
Open data
Ontology
Materials science
Online Access:http://link.springer.com/article/10.1186/s13321-017-0242-y

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