DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models

• Published in: Computer physics communications Vol. 253; no. C; p. 107206
• Main Authors: Zhang, Yuzhi, Wang, Haidi, Chen, Weijie, Zeng, Jinzhe, Zhang, Linfeng, Wang, Han, E, Weinan
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.08.2020; Elsevier
• Subjects: Concurrent learning; Deep learning; Many-body potential energy; Deep learning; Concurrent learning; Many-body potential energy

In recent years, promising deep learning based interatomic potential energy surface (PES) models have been proposed that can potentially allow us to perform molecular dynamics simulations for large scale systems with quantum accuracy. However, making these models truly reliable and practically usefu...