Add MACEField: train, finetune, and infer electric-field responses (polarization, BECs, polarizability) from energy#1177

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Neutrino155 wants to merge 107 commits intoACEsuit:mainfrom

mdi-group:mace-field

Commits on Jan 24, 2025

Commits on Jan 27, 2025

Updating the log and error tables.
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Returned electric field to ~ 0 with rand noise. Large loss was due to not using the unit electric field vector for the angular components. Whilst I was at it, I also added a radial component for th…
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Commits on Jan 28, 2025

Many changes. Overall, added polarisation and fixed electric field to 0.01 eV/A a la VASP.
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Commits on Jan 29, 2025

Commits on Feb 3, 2025

Commits on Feb 4, 2025

Decoupled 'ScaleShiftFieldMACE' model from base 'MACE' class to enable use of foundation models.
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Commits on Feb 5, 2025

Commits on Feb 27, 2025

Latest alterations
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Commits on Mar 1, 2025

tensor product for conv_tp NOT concat for including electric field features?
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Commits on Apr 7, 2025

Commits on Apr 9, 2025

Update model for finetuning and multihead.
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Commits on Apr 11, 2025

Comment about double args for now.
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Commits on Apr 16, 2025

Apparently need these
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Commits on Apr 30, 2025

Altering polarisation lattice loss
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Commits on May 1, 2025

Commits on May 3, 2025

Fix eval_configs for forces and enable finite electric field MD with MACE
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Commits on May 14, 2025

Attempts to run on SGE HPC
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Commits on May 21, 2025

Commits on May 23, 2025

Commits on Jun 4, 2025

Commits on Jun 11, 2025

Fix CuEquiv for mace field and soem otherbug fixes. Todo: optional field_feats based on model name.
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Commits on Jun 25, 2025

QOL and bug fixes including folding polarisation in error reporting and visualisation
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Commits on Jul 11, 2025

Latest update: compat with cueq, update default keys, more general e-field coupling (`FullyConnectedTensorProduct`) and linear mixing, and corrected units of field related properties.
Neutrino155
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Commits on Aug 17, 2025

Fixes with new features. Cueq in eval. Fixed e3nn to cueq and vice-versa clis. Fixed gradient issues in fold polarisation.
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Commits on Aug 19, 2025

Commits on Sep 12, 2025

Added MACEField model extension which coupels an external electric field to MACE node feats so that bulk polarization, Born effective charges and polarizability can be derived from the energy and t…
Neutrino155
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Commits on Sep 18, 2025

Commits on Sep 30, 2025

Commits on Nov 7, 2025

Commits on Dec 2, 2025

Fixing torch tensor for electric field in MLMD
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Commits on Dec 3, 2025

Commits on Dec 4, 2025