Logo del repository
  1. Home
 
Opzioni

PANNA 2.0: Efficient neural network interatomic potentials and new architectures

Pellegrini, F.
•
Lot, R.
•
Shaidu, Y.
•
Küçükbenli, E.
2023
  • journal article

Periodico
JOURNAL OF CHEMICAL PHYSICS ONLINE
Abstract
: We present the latest release of PANNA 2.0 (Properties from Artificial Neural Network Architectures), a code for the generation of neural network interatomic potentials based on local atomic descriptors and multilayer perceptrons. Built on a new back end, this new release of PANNA features improved tools for customizing and monitoring network training, better graphics processing unit support including a fast descriptor calculator, new plugins for external codes, and a new architecture for the inclusion of long-range electrostatic interactions through a variational charge equilibration scheme. We present an overview of the main features of the new code, and several benchmarks comparing the accuracy of PANNA models to the state of the art, on commonly used benchmarks as well as richer datasets.
DOI
10.1063/5.0158075
WOS
WOS:001119716500001
Archivio
https://hdl.handle.net/20.500.11767/135271
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85168973876
https://ricerca.unityfvg.it/handle/20.500.11767/135271
Diritti
metadata only access
Soggetti
  • Settore FIS/03 - Fisi...

google-scholar
Get Involved!
  • Source Code
  • Documentation
  • Slack Channel
Make it your own

DSpace-CRIS can be extensively configured to meet your needs. Decide which information need to be collected and available with fine-grained security. Start updating the theme to match your nstitution's web identity.

Need professional help?

The original creators of DSpace-CRIS at 4Science can take your project to the next level, get in touch!

Realizzato con Software DSpace-CRIS - Estensione mantenuta e ottimizzata da 4Science

  • Impostazioni dei cookie
  • Informativa sulla privacy
  • Accordo con l'utente finale
  • Invia il tuo Feedback