Fine-Tuning Foundation Models with MACE

Notebooks

• datatset_prep_caco3.ipynb: pre-processing of data
• reestimating_E0s.ipynb: re-estimating E0s via least squares
• analysis of model performance:
  • results_rev_PBE_D3.ipynb: loss, RMSEs
  • analysis_observables.ipynb: observables from MD

CSD3 and FAST-pc scripts

• bash scripts for training, fine-tuning and evaulation of models
  • scratch_mace.sh
  • FT.sh
  • multihead_scratch_mace.sh
  • multihead_config.yaml
  • E0s_revPBE_D3.json
  • model_evaulation.py
• example python script for running MD on the CaCO3/H2O system
  • caco3_MD.py
• example slurm script used to run bash and python scripts
  • my_slurm_submit.wilkes3