Graph deep learning accelerated efficient crystal structure search and feature extraction
Abstract Structural search and feature extraction are a central subject in modern materials design, the efficiency of which is currently limited, but can be potentially boosted by machine learning (ML). Here, we develop an ML-based prediction-analysis framework, which includes a symmetry-based combi...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-09-01
|
| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01122-4 |