Moment tensor potentials: A class of systematically improvable interatomic potentials

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367 Citations (Scopus)


Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modeling large-scale molecular systems whose properties are, in contrast, computed using interatomic potentials. The present paper considers, from a mathematical point of view, the problem of constructing interatomic potentials that approximate a given quantum-mechanical interaction model. In particular, a new class of systematically improvable potentials is proposed, analyzed, and tested on an existing quantum-mechanical database.

Original languageEnglish
Pages (from-to)1153-1173
Number of pages21
JournalMultiscale Modeling and Simulation
Issue number3
Publication statusPublished - 2016


  • Interatomic potentials
  • Machine learning
  • Moment tensor potentials


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