Active learning for TSH

Efficient and robust active learning for surface-hopping dynamics: often, you can do surface-hopping dynamics from start to finish within a couple of days on a single GPU! See for details:

Note

It is more efficient to do active learning with the pre-trained, universal excited-state OMNI-P2x model rather than doing it from scratch with the MS-ANI model. The tutorials will come soon, if you need them urgently, please drop us a reminder message.

Zip with tutorial materials including the Jupyter notebook:

alnamd