Autor: |
Janice Lan, Aini Palizhati, Muhammed Shuaibi, Brandon M. Wood, Brook Wander, Abhishek Das, Matt Uyttendaele, C. Lawrence Zitnick, Zachary W. Ulissi |
Jazyk: |
angličtina |
Rok vydání: |
2023 |
Předmět: |
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Zdroj: |
npj Computational Materials, Vol 9, Iss 1, Pp 1-9 (2023) |
Druh dokumentu: |
article |
ISSN: |
2057-3960 |
DOI: |
10.1038/s41524-023-01121-5 |
Popis: |
Abstract Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low-energy adsorbate-surface configurations relies on heuristic methods and researcher intuition. As the desire to perform high-throughput screening increases, it becomes challenging to use heuristics and intuition alone. In this paper, we demonstrate machine learning potentials can be leveraged to identify low-energy adsorbate-surface configurations more accurately and efficiently. Our algorithm provides a spectrum of trade-offs between accuracy and efficiency, with one balanced option finding the lowest energy configuration 87.36% of the time, while achieving a ~2000× speedup in computation. To standardize benchmarking, we introduce the Open Catalyst Dense dataset containing nearly 1000 diverse surfaces and ~100,000 unique configurations. |
Databáze: |
Directory of Open Access Journals |
Externí odkaz: |
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