Benchmark-MACE-MDP

This repository contains the core benchmark data and analysis scripts used to reproduce figures and summary data for MACE-MDP: A General Dipole and Polarizability Model for Organic Molecules and Materials.

The repository currently combines three main data collections:

• R-3B69/ for a small trimer benchmark set used for Raman and IR comparisons.
• IR-R-7193/ for a larger isolated-molecule benchmark set used for IR/Raman benchmarking.
• Molecular-Crystals/ for anhamronic molecular-crystal spectra, experimental reference data, and fine-tuned MACE potentials.

Related publications

The benchmark subsets in this repository are associated with the following publications:

• ChemRxiv MACE-MDP preprint: N. Gönnheimer, K. Reuter, V. Kapil, and J. T. Margraf
  • https://chemrxiv.org/doi/full/10.26434/chemrxiv.15000716/v1
• Molecular-crystal spectra reference:
  • N. Raimbault, V. Athavale, and M. Rossi, Phys. Rev. Materials 3, 053605 (2019).
  • https://doi.org/10.1103/PhysRevMaterials.3.053605
• Fine-tuned MACE molecular-crystal potentials at the vdW-DF2 level of theory:
  • F. Della Pia, B. X. Shi, V. Kapil, A. Zen, D. Alfe, and A. Michaelides, Chem. Sci. 16, 11419-11433 (2025).
  • https://doi.org/10.1039/D5SC01325A
• The MACE-MDP model can be found under: https://github.com/Nilsgoe/MACE-MDP

Overview

R-3B69/

Small curated benchmark set of trimers used for Raman and IR comparisons.

Includes:

• R-3B69.xyz structure collection.
• Processed Raman and IR spectra in CSV form.
• Match-score tables such as spectra_matchscores.csv.
• Summary tables such as properties_vs_xyzref_*.csv and summary_rmse_vs_xyzref.csv.

IR-R-7193/

Larger benchmark set of isolated molecules used for IR and Raman benchmarking.

Includes:

• datbase_IR-R-7193_wB97MD3.xyz structure collection.
• Processed outputs for multiple models, including mace_off/, mace_omol/, and mace_mu/.
• Precomputed raw spectra and match-score tables.

Molecular-Crystals/

Data and scripts for anahrmonic molecular-crystal Raman comparisons,of aspirin and paracetamol polymorphs.

Includes:

• exp_spectra/ with experimental reference spectra used for comparison.
• fine_tuned/ with scripts for harmonic and anharmonic Raman analysis and paper plotting, including paper_plot_anharm.py, get_anharm_comp_raman.py, and related workflows.

The experimental and DFT spectra in this part of the repository should be cited with N. Raimbault et al. above. The fine-tuned MACE potentials at the vdW-DF2 level of theory are from F. Della Pia et al.

What is included

This repository primarily stores:

• Reference structure sets in XYZ format.
• Experimental spectra for molecular crystals.
• Precomputed raw Raman and IR spectra in CSV format.
• Match-score and comparison tables.
• Python scripts used to compare spectra, compute summary statistics, and generate paper figures.