AL-workflow

This is an in-house automated workflow for generating datasets for machine learning potential for n2p2, based on RuNNerActivelearning. In addition, a number of data analysis scripts are provided.

Reference: Lian, Z.; Dattila, F.; López, N. Stability and Lifetime of Diffusion-Trapped Oxygen in Oxide-Derived Copper CO2 Reduction Electrocatalysts. Nat Catal 2024, 7 (4), 401–411.