CITATION.cff

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title: >-
  metatensor and metatomic: Foundational libraries for interoperable atomistic machine learning
abstract: |
  Incorporation of machine learning (ML) techniques into atomic-scale modeling has proven to be an extremely effective strategy to improve the accuracy and reduce the computational cost of simulations. It also entails conceptual and practical challenges, as it involves combining very different mathematical foundations as well as software ecosystems that are very well developed in their own right but do not share many commonalities. To address these issues and facilitate the adoption of ML in atomistic simulations, we introduce two dedicated software libraries. The first one, metatensor, provides multi-platform and multi-language storage and manipulation of arrays with many potentially sparse indices, designed from the ground up for atomistic ML applications. By combining the actual values with metadata that describes their nature and that facilitates the handling of geometric information and gradients with respect to the atomic positions, metatensor provides a common framework to enable data sharing between ML software—typically written in Python—and established atomistic modeling tools—typically written in Fortran, C, or C++. The second library, metatomic, provides an interface to store an atomistic ML model and metadata about this model in a portable way, facilitating the implementation, training, and distribution of models, and their use across different simulation packages. We showcase a growing ecosystem of tools, including low-level libraries, training utilities, and interfaces with existing software packages, that demonstrate the effectiveness of metatensor and metatomic in bridging the gap between traditional simulation software and modern ML frameworks.
type: journalArticle
database: Silverchair
date-accessed: 2026-03-23T13:19:36Z
issn: 0021-9606
issue: 6
journal: J. Chem. Phys.
pages: 064113
volume: 164
url: https://doi.org/10.1063/5.0304911
authors: 
  - family-names: Bigi
    given-names: Filippo
  - family-names: Abbott
    given-names: Joseph W.
  - family-names: Loche
    given-names: Philip
  - family-names: Mazitov
    given-names: Arslan
  - family-names: Tisi
    given-names: Davide
  - family-names: Langer
    given-names: Marcel F.
  - family-names: Goscinski
    given-names: Alexander
  - family-names: Pegolo
    given-names: Paolo
  - family-names: Chong
    given-names: Sanggyu
  - family-names: Goswami
    given-names: Rohit
  - family-names: Febrer
    given-names: Pol
  - family-names: Chorna
    given-names: Sofiia
  - family-names: Kellner
    given-names: Matthias
  - family-names: Ceriotti
    given-names: Michele
  - family-names: Fraux
    given-names: Guillaume
date-published: 2026-02-11
identifiers: 
  - type: doi
    value: 10.1063/5.0304911