Bump mace-torch from 0.3.12 to 0.3.14

[dependabot]

Bumps mace-torch from 0.3.12 to 0.3.14.

Release notes

Sourced from mace-torch's releases.

v0.3.14

MACE v0.3.14 Release Notes

We are excited to announce MACE v0.3.14, featuring significant new capabilities for embedding functionality, GPU acceleration, dielectric properties prediction, and enhanced training options.

🏗️ Foundation Models

MACE-OMOL Foundation Models

Introduced support for MACE-OMOL models trained on the 100M OMOL dataset with charge and spin embeddings, providing improved accuracy for organic molecules with charges and spins.

Example usage:

from mace.calculators import mace_omol
Load MACE-OMOL model with charge and spin support
calc = mace_omol(model="extra_large", device="cuda")
atoms.calc = calc
Set charge and spin for the system
atoms.info["charge"] = 1.0      # +1 charge
atoms.info["spin"] = 1.0        # spin multiplicity
energy = atoms.get_potential_energy()
forces = atoms.get_forces()

Small OMAT Model

Added omat-small-0 to foundation model shortcuts for faster inference when high accuracy is not critical.

Example usage:

from mace.calculators import mace_mp
calc = mace_mp(model="small-omat-0")  # Faster, smaller model

🎯 Fine-tuning

Pseudo-label Finetuning

Added multihead pseudo-label finetuning capability, allowing models to be fine-tuned on their own predictions for improved accuracy and easy of use.

Example usage:

python run_train.py \
  --foundation_model="medium" \
  --train_file=real_data.xyz \
  --pt_train_file=replay_data.xyz \
  --multiheads_finetuning=True \
  --pseudolabel_replay=True \

... (truncated)

Commits

• 9e223a1 Merge pull request #1118 from ACEsuit/develop
• c9b6599 add oeq for training and ase calc
• 0139da1 Merge pull request #1116 from ACEsuit/develop
• cade687 Delete test_foundation_models.py
• 577ad92 Merge pull request #1045 from ACEsuit/develop
• 69afa61 Improve code formatting and readability
• 93f0a78 Merge pull request #1102 from ACEsuit/missing_data_error_table
• 80de566 Merge branch 'develop' into missing_data_error_table
• 3d6d6c5 Merge pull request #1079 from Nilsgoe/mace_mu_alpha
• c325f26 Do test_run_train_multihead_replay_filtered_pt_data with dry run, since probl...
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[dependabot]

Superseded by #82.