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Related Experiment Video

Updated: Jan 10, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

PET-MAD as a lightweight universal interatomic potential for advanced materials modeling.

Arslan Mazitov¹, Filippo Bigi², Matthias Kellner²

¹Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland. arslan.mazitov@epfl.ch.

Nature Communications

|November 27, 2025

Summary

This summary is machine-generated.

We developed PET-MAD, a machine-learning interatomic potential for atomic-scale simulations. It accurately models diverse materials, including inorganic solids, organic materials, and molecules, offering a cost-effective alternative to traditional methods.

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Area of Science:

Materials Science
Computational Chemistry
Condensed Matter Physics

Background:

Machine-learning interatomic potentials (MLIPs) enable accurate atomic-scale simulations at reduced computational cost.
Current universal MLIPs excel across the periodic table but may favor low-energy configurations.
There is a need for versatile potentials applicable to diverse material types and configurations.

Purpose of the Study:

Introduce PET-MAD, a novel, generally applicable interatomic potential.
Enhance atomic diversity in training data for broader applicability.
Assess PET-MAD's performance against state-of-the-art methods.

Main Methods:

Trained PET-MAD on a dataset of stable inorganic and organic solids with systematic modifications for atomic diversity.
Utilized a consistent, moderate level of electronic-structure theory for training data generation.
Evaluated PET-MAD on established benchmarks and advanced simulations for six materials.

Main Results:

PET-MAD demonstrates competitive accuracy with state-of-the-art MLIPs for inorganic solids.
The potential shows reliability for molecules, organic materials, and surfaces.
PET-MAD is stable, fast, and enables near-quantitative studies of material properties and phase transitions.

Conclusions:

PET-MAD offers a versatile and efficient solution for atomic-scale simulations across various material classes.
The potential can be fine-tuned for high accuracy with minimal targeted calculations.
PET-MAD facilitates the study of complex phenomena like thermal fluctuations and phase transitions.