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e0_dict
Accessing the isolated atom energy dict with the right units is currently not straightforward,
from openqdc.utils.units import get_conversion convert_fn = get_conversion("hartree", ds.__energy_unit__) e0_dict = {k:convert_fn(v.mean) for k,v in self.ds.e0s_dispatcher.e0s_dict.items()}
Networks like MACE require access to an e0 dictionary for normalization.
The text was updated successfully, but these errors were encountered:
FNTwin
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Accessing the isolated atom energy dict with the right units is currently not straightforward,
Why need this?
Networks like MACE require access to an e0 dictionary for normalization.
The text was updated successfully, but these errors were encountered: