❓ [QUESTION] CIF files & other target properties

[giotre]

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I have a database of CIF files (i.e., multiple structures), so I have created a *.xyz database in format *.extxyz, which, read in the Python notebook, appears like a list:
[Atoms(symbols='CH3FI', pbc=False, forces=...),
Atoms(symbols='CH3FI', pbc=False, forces=...),
Atoms(symbols='I2', pbc=False, forces=...),
...
]

I was wandering if it is possible to use other target properties beyond energies/forces, for instance properties related to the entire structure and not to the atoms. And what if one does not have energies and forces?

Environment

• OS: Ubuntu
• python version: 3.9
• e3nn version: 0.5.0
• pytorch version: 1.11.0+cu102
• nequip version: 0.5.5

[Linux-cpp-lisp]

Hi @giotre ,

Thanks for your interest in our code!

Yes, that sounds correct— extxyz is our prefered input format and it supports arbitrary per-atom and per-graph fields. nequip supports arbitrary fields in datasets.

As to training on other targets, this is certainly possible and supported but not really documented anywhere yet. I think it would be best if I try to draft something more formal as soon as I get a chance and then send it along rather than doing it piecemeal here...