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Access e0_dict with the right units #110

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shenoynikhil opened this issue Aug 5, 2024 · 0 comments
Open

Access e0_dict with the right units #110

shenoynikhil opened this issue Aug 5, 2024 · 0 comments
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@shenoynikhil
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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()}

Why need this?

Networks like MACE require access to an e0 dictionary for normalization.

@FNTwin FNTwin added this to the v0.2.0 milestone Aug 6, 2024
@FNTwin FNTwin self-assigned this Aug 6, 2024
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