Meeting Notes 26.02.2021

Participants:

• Casper Andersen
• James Hester
• Saulius Grazulis
• Emanuele Ghedini
• Joana Morgado
• Jesper Friis

Unit cell is not explicitly defined in the CIF dictionary. Specific/abstract concepts are not defined in CIF. Discussion comes to: How do we layout and define the general crystallographic concepts, like a finite crystal model or infinite crystal model? Saulius argues that

Use case suggestions:

• Take a structure defined in CIF. Determine what CIF concepts are needed to end up with a structure that can be used for computational experiments.
• Start from a single-crystal sample and move on to more complex systems.

To better understand specific uses of CIF semantics and the dictionaries, one can read a new paper on CIF validation from Saulius: https://doi.org/10.1107/S1600576720016532

Agreed to do until next meeting:

• Saulius will try to convert a single CIF data name/concept to turtle format from the dictionary, including whatever ddl concepts that may be necessary to completely describe it. In this way, we can see whether this will be sufficient for its integration as a Language in the Crystallography ontology.
• We should otherwise try to finalize the schema on miro: https://miro.com/app/board/o9J_lWUTOcI=/