Hyperactive learning for data-driven interatomic potentials.
NPJ Comput Mater
; 9(1): 168, 2023.
Article
en En
| MEDLINE
| ID: mdl-38666057
ABSTRACT
Data-driven interatomic potentials have emerged as a powerful tool for approximating ab initio potential energy surfaces. The most time-consuming step in creating these interatomic potentials is typically the generation of a suitable training database. To aid this process hyperactive learning (HAL), an accelerated active learning scheme, is presented as a method for rapid automated training database assembly. HAL adds a biasing term to a physically motivated sampler (e.g. molecular dynamics) driving atomic structures towards uncertainty in turn generating unseen or valuable training configurations. The proposed HAL framework is used to develop atomic cluster expansion (ACE) interatomic potentials for the AlSi10 alloy and polyethylene glycol (PEG) polymer starting from roughly a dozen initial configurations. The HAL generated ACE potentials are shown to be able to determine macroscopic properties, such as melting temperature and density, with close to experimental accuracy.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
NPJ Comput Mater
Año:
2023
Tipo del documento:
Article
Pais de publicación:
Reino Unido