articleThe Journal of Chemical PhysicsNov 13, 2025GREEN OA

A foundation model for atomistic materials chemistry

IBIlyes BatatiaPBPhilipp BennerYCYuan ChiangAMA. M. ElenaDPDávid Péter Kovács

Bridge University · Federal Institute For Materials Research and Testing · +38 more institutions

PubMed
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Abstract

Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. Over the last decade or so, machine-learned force fields have transformed atomistic modeling by enabling simulations of ab initio quality over unprecedented time and length scales. However, early machine-learning (ML) force fields have largely been limited by (i) the substantial computational and human effort required to develop and validate potentials for each particular system of interest and (ii) a general lack of transferability from one chemical system to the next. Here,…

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Topics & keywords

Topics
Keywords
  • Leverage (statistics)
  • Foundation (evidence)
  • Ab initio
  • Transferability
  • Molecular dynamics
  • Underpinning
  • Force field (fiction)
  • Set (abstract data type)
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