alchemi-mace-finetune

MACE Fine-Tune: Cu / Sn / SrF₂ / Li

A MACE interatomic potential fine-tuned from the MACE-MP (Materials Project) medium foundation model on Cu, Sn, SrF₂, and Li reference data — built to support the LAMMPS-vs-NVIDIA-ALCHEMI benchmarking work (alchemi-deepmd on GitHub: reproducible correctness/performance comparison of LAMMPS+MACE, LAMMPS+DeepMD, ALCHEMI+MACE, ALCHEMI+DeepMD).

Status: in-progress, not converged. Training ran epoch 22→44 over ~12 hours on 2026-06-01, then stopped — no SLURM job is currently running, and MACE never produced a final SWA-averaged/compiled model (the marker it writes on completion). The two checkpoints here are real, genuine mid-training snapshots, not a finished release.

Training run

• Base checkpoint: mace medium (MACE-MP / Materials Project foundation model, 20231203mace128L1_epoch199model) — this is a fine-tune, not trained from scratch.
• MACE version: 0.3.15
• Elements: Li, F, Cu, Sr, Sn (atomic numbers 3, 9, 29, 38, 50)
• Training set: 87,053 configurations (energy + forces)
• Validation set: 9,672 configurations

Files & Validation

RMSE values read directly from the run's own training log (logs/mace_Cu_Sn_SrF2_Li_run-42.log) at each checkpoint's epoch — not re-derived. Loss improved only modestly from epoch 22 (RMSE_F 84.30 meV/Å) to epoch 44 (81.83 meV/Å) over ~12 hours — worth resuming and pushing further before treating this as final, not concluding it's converged.

Related artifacts (not included here)

mace_small_lammps.pt / mace_small_mliap_nocueq.pt also exist in this project's lammps_models/ directory — these are LAMMPS/MLIAP-deployment exports of a generic "mace_small" model used as a baseline for the speed-benchmarking work, not this Cu/Sn/SrF₂/Li fine-tune. Kept separate here to avoid conflating a benchmarking baseline with an actual fine-tuned result.

Training pipeline

MACE finetune mode against the MACE-MP medium foundation checkpoint, GPU-trained (CUDA 12.1). Produced as part of the ALCHEMI/LAMMPS benchmarking effort (github.com/selvachandrasekaranselvaraj/alchemi-deepmd).

Citation

Selva Chandrasekaran Selvaraj, University of Illinois Chicago.