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

Overview of attention for article published in Journal of Cheminformatics, November 2017
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Title
A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD
Published in
Journal of Cheminformatics, November 2017
DOI 10.1186/s13321-017-0242-y
Pubmed ID
Authors

Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Gražulis, Giovanni Pizzi

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 practice. Here the implementation of a protocol is presented to tag crystal structures with their computed properties, without the need of human intervention to curate the data. This protocol leverages the capabilities of AiiDA, an open-source platform to manage and automate scientific computational workflows, and the TCOD, an open-access database storing computed materials properties using a well-defined and exhaustive ontology. Based on these, the complete procedure to deposit computed data in the TCOD database is automated. All relevant metadata are extracted from the full provenance information that AiiDA tracks and stores automatically while managing the calculations. Such a protocol also enables reproducibility of scientific data in the field of computational materials science. As a proof of concept, the AiiDA-TCOD interface is used to deposit 170 theoretical structures together with their computed properties and their full provenance graphs, consisting in over 4600 AiiDA nodes.

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The data shown below were collected from the profiles of 2 X users who shared this research output. Click here to find out more about how the information was compiled.
Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 34 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 34 100%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 8 24%
Researcher 8 24%
Student > Master 5 15%
Student > Doctoral Student 2 6%
Other 2 6%
Other 3 9%
Unknown 6 18%
Readers by discipline Count As %
Materials Science 7 21%
Computer Science 6 18%
Physics and Astronomy 4 12%
Agricultural and Biological Sciences 3 9%
Medicine and Dentistry 2 6%
Other 5 15%
Unknown 7 21%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 18 November 2017.
All research outputs
#18,942,832
of 24,143,470 outputs
Outputs from Journal of Cheminformatics
#851
of 891 outputs
Outputs of similar age
#238,836
of 329,401 outputs
Outputs of similar age from Journal of Cheminformatics
#12
of 12 outputs
Altmetric has tracked 24,143,470 research outputs across all sources so far. This one is in the 18th percentile – i.e., 18% of other outputs scored the same or lower than it.
So far Altmetric has tracked 891 research outputs from this source. They typically receive a lot more attention than average, with a mean Attention Score of 10.7. This one is in the 3rd percentile – i.e., 3% of its peers scored the same or lower than it.
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We're also able to compare this research output to 12 others from the same source and published within six weeks on either side of this one. This one is in the 1st percentile – i.e., 1% of its contemporaries scored the same or lower than it.