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.
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28 August 2023
Research Article|
August 30 2023
PANNA 2.0: Efficient neural network interatomic potentials and new architectures
Special Collection:
Software for Atomistic Machine Learning
Franco Pellegrini
;
Franco Pellegrini
a)
(Conceptualization, Data curation, Formal analysis, Project administration, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Scuola Internazionale Superiore di Studi Avanzati
, Trieste, Italy
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Ruggero Lot
;
Ruggero Lot
(Software, Writing – review & editing)
1
Scuola Internazionale Superiore di Studi Avanzati
, Trieste, Italy
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Yusuf Shaidu
;
Yusuf Shaidu
(Data curation, Formal analysis, Software, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Scuola Internazionale Superiore di Studi Avanzati
, Trieste, Italy
2
Department of Physics, University of California Berkeley
, Berkeley, California 94720, USA
3
Materials Sciences Division, Lawrence Berkeley National Laboratory
, Berkeley, California 94720, USA
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Emine Küçükbenli
Emine Küçükbenli
b)
(Conceptualization, Project administration, Software, Supervision, Writing – review & editing)
4
Nvidia Corporation
, Santa Clara, California 95051, USA
5
John A. Paulson School of Engineering and Applied Sciences, Harvard University
, Cambridge, Massachusetts 02138, USA
b)Author to whom correspondence should be addressed: ekucukbenli@nvidia.com
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b)Author to whom correspondence should be addressed: ekucukbenli@nvidia.com
a)
Email: pellefra@sissa.it
J. Chem. Phys. 159, 084117 (2023)
Article history
Received:
May 14 2023
Accepted:
August 04 2023
Citation
Franco Pellegrini, Ruggero Lot, Yusuf Shaidu, Emine Küçükbenli; PANNA 2.0: Efficient neural network interatomic potentials and new architectures. J. Chem. Phys. 28 August 2023; 159 (8): 084117. https://doi.org/10.1063/5.0158075
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