NepTrain and NepTrainKit: Automated active learning and visualization toolkit for neuroevolution potentials

2025/09/16 by Chengbing Chen, Yutong Li, Rui Zhao +4 · 25 citations
Materials Science · #Bottleneck #Graphical user interface #Initialization #Machine Learning in Materials Science #Neuroevolution #Process (computing) #Python (programming language) #Software #Visualization #Workflow

paper · doi:10.1016/j.cpc.2025.109859

published in Computer Physics Communications 317, 109859 (Elsevier BV)

openalex publication_date 2025/09/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

Citations

• VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
• DScribe: Library of descriptors for machine learning in materials science
• An automated framework for exploring and learning potential-energy surfaces