MACE-MDP: Dipole and Polarizability Models for Organic Systems

MACE-MDP is a machine-learning model for predicting molecular dipole moments and fully anisotropic polarizability tensors for organic systems. The model is based on an E(3)-equivariant message-passing neural network architecture (MACE) and is trained on the SPICE-α dataset.

MACE-MDP enables efficient prediction of dielectric response properties that are central to infrared (IR) and Raman spectroscopy, electrostatics, and molecular response to external electric fields. When combined with machine-learning interatomic potentials (MLIPs), the model allows rapid, first-principles–accurate vibrational spectroscopy calculations across molecules, clusters, and condensed-phase systems.

MACE-MDP provides trained MACE models and ready-to-run tutorials for:

• Dipole ($e\ \text{Å}$) | Polarizability ($e\ \text{Å}^2/\text{V}$)
• IR spectra
• Raman spectra

---

What you need to use MACE-MDP

This repository already contains everything required for inference and tutorial use:

• model file: models/MACE-MDP.model
• tutorials and scripts: examples/
• example structure set: examples/mini_database_IR-R-7193_wB97MD3.xyz

---

Installation

Install MACE and its dependencies using pip.

python -m venv .venv
source .venv/bin/activate
pip install --upgrade pip
pip install torch mace-torch

Better: clone the MACE repository and follow the installation instructions there.

---

Tutorials

The repository includes example notebooks demonstrating how to use MACE-MDP:

• examples/IR/IR_tutorial.ipynb
• examples/Raman/Raman_tutorial.ipynb
• examples/Dipole_Polarizability/Dipoles_Polarizability_tutorial.ipynb

These tutorials are configured to use:

• XYZ file: examples/mini_database_IR-R-7193_wB97MD3.xyz
• model path: models/MACE-MDP.model

---

Repository layout

• models/ – trained MACE-MDP model(s)
• examples/ – notebooks, scripts, and example inputs

---

Citation

If you use MACE-MDP in your research, please cite:

Gönnheimer, N.; Reuter, K.; Kapil, V.; Margraf, J. T. MACE-MDP: A Foundation Model for Molecular Dipole Moments and Polarizabilities. ChemRxiv (2025). https://chemrxiv.org/doi/full/10.26434/chemrxiv.15000716/v1

---

License

Copyright [MACE-MDP] is © 2026, [Nils Gönnheimer]

MACE-MDP is distributed under the Academic Software License v1.0 (ASL).

See LICENSE.md for details.