AiiDA-TrainsPot: towards automated training of neural-network interatomic potentials

Digital Discovery 2026 Open access

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Authors: Davide Bidoggia, Nataliia Manko, Maria Peressi, Antimo Marrazzo
DOI: 10.1039/d6dd00005c
Cited by: 1
References: 84

Abstract

AiiDA-TrainsPot is an automated, modular active-learning workflow that efficiently trains neural-network interatomic potentials with minimal human supervision.

Fields of Study & Subjects

Neural Networks and Applications

Publication details

Journal / source
Digital Discovery
Publisher
Royal Society of Chemistry (RSC)
Volume
5
Issue
5
Pages
2292–2309
Publication date
1 January 2026
Language
EN