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

DOI

<p>Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and expressive architectures, recent ''universal'' models deliver qualitative accuracy across the periodic table but are often biased toward low-energy configurations. We introduce PET-MAD, a generally applicable MLIP trained on a dataset combining stable inorganic and organic solids, systematically modified to enhance atomic diversity. Using a moderate but highly-consistent level of electronic-structure theory, we assess PET-MAD's accuracy on established benchmarks and advanced simulations of six materials. Despite the small training set and lightweight architecture, PET-MAD is competitive with state-of-the-art MLIPs for inorganic solids, while also being reliable for molecules, organic materials, and surfaces. It is stable and fast, enabling the near-quantitative study of thermal and quantum mechanical fluctuations, functional properties, and phase transitions out of the box. It can be efficiently fine-tuned to deliver full quantum mechanical accuracy with a minimal number of targeted calculations.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:fe-1p
Related Identifier https://doi.org/10.48550/arXiv.2503.14118
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:z2-5f
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:h41qv-1n493
Provenance
Creator Arslan, Mazitov; Filippo, Bigi; Matthias, Kellner; Paolo, Pegolo; Davide, Tisi; Guillaume, Fraux; Sergey, Pozdnyakov; Michele, Ceriotti
Publisher Materials Cloud
Contributor Arslan, Mazitov
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; text/markdown; text/plain
Discipline Materials Science and Engineering