期刊
ENERGY AND AI
卷 9, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.egyai.2022.100159
关键词
Unsupervised outlier detection; Machine learning; Structural distortion; Solid-state battery; Battery design; Crystal structure
High-throughput computational materials discovery often faces the challenge of combinatorial explosion. Machine learning-aided workflows with appropriate geometrical descriptors and accurate unsupervised models can efficiently classify crystal structures with subtle structural changes and improve geometric optimization procedures.
High-throughput approaches in computational materials discovery often yield a combinatorial explosion that makes the exhaustive rendering of complete structural and chemical spaces impractical. A common bottleneck when screening new compounds with archetypal crystal structures is the lack of fast and reliable decision-making schemes to quantitatively classify the computed candidates as inliers or outliers (too distorted structures). Machine learning-aided workflows can solve this problem and make geometrical optimization procedures more efficient. However, for this to occur, there is still a lack of appropriate combinations of suitable geometrical descriptors and accurate unsupervised models which are capable of accurately differentiating between systems with subtle structural changes. Here, considering as a case study the compositional screening of cubic Li-argyrodites solid electrolytes, we tackle this problem head on. We find that Steinhardt order parameters are very accurate descriptors of the cubic argyrodite structure to train a range of common unsupervised outlier detection models. And, most importantly, the approach enables us to automatically classify crystal structures with uncertainty control. The resulting models can then be used to screen computed structures with respect to an user-defined error threshold and discard too distorted structures during geometrical optimization procedures. Implemented as a decision node in computer-aided materials discovery workflows, this approach can be employed to perform autonomous high-throughput screening methods and make the use of computational and data storage resources more efficient.
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