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

Summary

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

Journal title: Journal of Cheminformatics

Journal number: 9/1

Journal publisher: Chemistry Central

Published year: 2017

DOI identifier: 10.1186/s13321-017-0242-y

ISSN: 1758-2946