Expose OrbMol-v2 per-atom charges and dipole via ASE - #175
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LatentChargeHead already computed per-atom charges and discarded them. Return them as "charges" from predict(), plus a derived "dipole", through ORBCalculator so atoms.get_charges() and get_dipole_moment() work.
cvmbb
requested review from
benrhodes26,
jg8610,
reactiv and
vsimkus
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August 26, 2026 07:56
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Thanks for doing such awesome work with the orb-models! Interestingly, although trained unsupervised, predicted per-atom charges & dipoles using orbmol v2 give excellent infrared intensities! So exposing them is genuinely useful, which is what this PR does.
LatentChargeHead already computed per-atom charges and discarded them. This returns them as charges from predict(), and exposes charges plus a derived dipole through ORBCalculator, so atoms.get_charges() and atoms.get_dipole_moment() work.