Improved searchability of systems
With the addition of material.topology
, we have the ability to perform much more elaborate searches. There are still some pieces of metainfo missing that will make more comprehensive searches possible. Here are some additions to do:
- Currently, it is not possible to specify that the entry should have only one subsystem, and searching e.g. by
material_id
and dimensionality == '3D' might return both bulk structures and bulk systems with defects. To improve this, we could introduceresults.system.mass_fraction
+results.system.atomic_fraction
that will specify the fraction of the full system that is covered by this subsystem. Then users can search for 'pure' systems by specifying this fraction to be 1. - The connection between child and parent subsystems should be reported under
results.system.relation
. This will make it easier to distinguish between different types of relations. There are currently at least the following relations:-
root
: System representing the entire structure, has no parent system. -
subsystem
: Part of the parent system with a specificbuilding_block
. -
group
: A logical grouping of several subsystems within the parent, e.g. a group of molecules in MD. -
conventional_cell
: The conventional cell from which the parent is constructed from. -
primitive_cell
: The primitive cell from which the parent is constructed from.
-