Exploring the physical origin of the electrocatalytic performance of an amorphous alloy catalyst via machine learning accelerated DFT study
| Autor: | Siyan Gao, Huijie Zhen, Bo Wen, Jiang Ma, Xi Zhang |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Nanoscale. 14:2660-2667 |
| ISSN: | 2040-3372 2040-3364 |
| DOI: | 10.1039/d1nr07661b |
| Popis: | Our Smooth Overlap of Atomic Positions-Machine Learning (SOAP-ML) model not only accelerates the DFT study but also makes a good prediction (MSE = 0.018) of the local atomic environment of a catalyst. |
| Databáze: | OpenAIRE |
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