Additional AMML properties needed for oxycat use case
Currently, the only AMML properties defined in AMMLPropertyName within /grammar/virtmat.txt
include energy, forces, and dipole.
Additional properties such as normal modes or zero point energy would be useful, so that these values can be easily accessed using the language, and employed for further calculations, once the properties have been computed by VASP (or other Calculators).
For example, stage_1 of the oxycat use case considers the following properties as outputs from the fireworks in charge of normal mode calculations:
- energy minimum
- vibrational energies
- zero point energy
- vibration entropy
- vibrational entropy term
- vibrational partition function
Having these available as AMML properties could improve usability for implementing the oxycat and other use cases.