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Fig. 1 | Journal of Cheminformatics

Fig. 1

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

Fig. 1

Workflow of TCOD entry 10000008. The workflow consists of three consecutive relaxations of GaGeO\(_3\) structure with the Quantum ESPRESSO pw.x code. Artifacts (called “data nodes” in AiiDA) are marked as circles and processes (called “calculation nodes” in AiiDA) as rectangles. A special type of AiiDA artifact, a code, is represented by a diamond. Note that in AiiDA the direction of arrows is inverted with respect to the OPM notation [33, 34]

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