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Title: Graph theory and graph neural network assisted high-throughput crystal structure prediction and screening for energy conversion and storage
Prediction of crystal structures with desirable material properties is a grand challenge in materials research. We deployed graph theory assisted structure searcher and combined with universal machine learning potentials to accelerate the process.  more » « less
Award ID(s):
2320292 2110033 2311202 2030128
PAR ID:
10527988
Author(s) / Creator(s):
; ; ; ;
Publisher / Repository:
RSC
Date Published:
Journal Name:
Journal of Materials Chemistry A
Volume:
12
Issue:
14
ISSN:
2050-7488
Page Range / eLocation ID:
8502 to 8515
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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