AdsorbML: Accelerating Adsorption Energy Calculations with Machine Learning
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 minimum binding
energy - 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, within a 0.1 eV threshold,
86.63% of the time, while achieving a 1387x speedup in computation. To
standardize benchmarking, we introduce the Open Catalyst Dense dataset
containing nearly 1,000 diverse surfaces and 87,045 unique configurations.
Authors
Janice Lan, Aini Palizhati, Muhammed Shuaibi, Brandon M. Wood, Brook Wander, Abhishek Das, Matt Uyttendaele, C. Lawrence Zitnick, Zachary W. Ulissi