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

2025/09/16 by Chengbing Chen, Yutong Li, Rui Zhao +4
Materials Science · #Machine Learning in Materials Science

paper · doi:10.1016/j.cpc.2025.109859

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