For reference, a piece of the "potential-energy" property definition and an example XYZ file are shown below.

Property Setting Subkeys

If settings are stored within the data file(s) using key-value pairs, e.g., within an XYZ header, one can add a "Setting Subkey" to allow for automatic extraction of these settings. In the below example, "some_prop_setting" should be entered as the "Property setting key". If one would like the setting to be entered into the database using a more descriptive name, a user-specified "Property setting name" can be specified, otherwise it will default to the value entered in "Property setting key".

Configuration sets are used to organize and group similar Configurations with one another. These could be similar structures, data splits for ML applications, etc.

A Configuration Set’s Extended ID is constructed according to {Name}_{Short ID}. "Name" can be used to lend interpretability to an Extended ID.

Configuration Sets are constructed using regular expressions to match and group Configurations based on their name (remember that the names of Configurations are obtained from the specified "Configuration Name Key").

If necessary, more specific labels can be added to Configurations for querying purposes. Similar to the construction of Configuration Sets, regular expressions are matched against a Configuration’s name.