Local environment neighbor sensitivity analysis: visualization of cation effect at liquid–solid interface
Abstract
We present a method to extract the effects of environmental neighbors on local energies in heterogeneous systems from machine-learning force fields and demonstrate its ability to visualize cation-induced stabilization of hydroxyl groups on Pt in water.
Fields of Study & Subjects
Machine Learning in Materials Science
Advanced Chemical Physics Studies
Block Copolymer Self-Assembly
Publication details
- Journal / source
- Chemical Communications
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 62
- Issue
- 32
- Pages
- 8173–8177
- Publication date
- 1 January 2026
- Language
- EN