Journal
NPJ COMPUTATIONAL MATERIALS
Volume 8, Issue 1, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s41524-022-00757-z
Keywords
-
Funding
- NRF Korea [NRF-2019M3D3A1A01069099]
- National Research Foundation of Korea [2019M3D3A1A01069099] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
Ask authors/readers for more resources
Perovskite is an important material in geophysics and technology, but the number of synthetic perovskites is small. To speed up the discovery of perovskites, we propose a graph neural network model to assess their synthesizability. Our model outperforms empirical rule-based methods and has been validated through literature synthesis results.
Perovskite is an important material type in geophysics and for technologically important applications. However, the number of synthetic perovskites remains relatively small. To accelerate the high-throughput discovery of perovskites, we propose a graph neural network model to assess their synthesizability. Our trained model shows a promising 0.957 out-of-sample true positive rate, significantly improving over empirical rule-based methods. Further validation is established by demonstrating that a significant portion of the virtual crystals that are predicted to be synthesizable have already been indeed synthesized in literature, and those with the lowest synthesizability scores have not been reported. While previous empirical strategies are mainly applicable to metal oxides, our model is general and capable of predicting the synthesizability across all classes of perovskites, including chalcogenide, halide, and hydride perovskites, as well as anti-perovskites. We apply the method to identify synthesizable perovskite candidates for two potential applications, the Li-rich ion conductors and metal halide optical materials that can be tested experimentally.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available