CECAM Flagship Workshop

September 9 to 11, 2024

Machine Learning Interatomic Potentials and Accessible Databases

Group photo of the participants

CECAM web page for the event

Organisers

  • Magali BENOIT (CEMES, CNRS, Toulouse)
  • Arthur FRANCE-LANORD (CNRS)
  • Noel JAKSE (Université Grenoble Alpes)
  • Antonino MARCO SAITTA (IMPMC - Université Pierre et Marie Curie (UPMC) - Paris)

Machine Learning Interatomic Potentials (MLIPs) have positioned themselves as a key tool for atomistic modeling in materials science. MLIPs cover an expansive range of systems, taking advantage of the highly accurate electronic structure calculations based on quantum mechanics, but at a significantly lower computational cost. They allow to scale up atomistic simulations to larger systems, longer timescales, and more complex phenomena; they therefore significantly contribute to the acceleration of the discovery of novel structural and functional materials, and in the advancements in our understanding of matter. Ground-breaking bodies of work have been published since the seminal work of Behler and Parrinello in 2007, transforming the field into a rapidly evolving research discipline. However, alongside these advancements, a crucial challenge emerges: the need for standardized protocols for MLIP generation and storage, as well as comprehensive, accessible databases for ab initio datasets.

Past event: download or view the presentation slides and event photos

Slides

Download photos from the event

Taken by Joao Paulo Almeida De Mendonca