Machine-learning-accelerated simulations to enable automatic surface reconstruction
Published in Nature Computational Science, 2023
Recommended citation: Du, X., Damewood, J.K., Lunger, J.R., Millan, R., Yildiz, B., Li, L. & Gómez-Bombarelli, R. (2023). "Machine-learning-accelerated simulations to enable automatic surface reconstruction." Nat. Comput. Sci., 3, 1044. https://doi.org/10.1038/s43588-023-00571-7
VSSR-MC is a Markov chain method based on virtual adsorption sites that interfaces with a neural network force field to provide fast, accurate and comprehensive sampling of material surfaces.
Recommended citation: Du, X., Damewood, J.K., Lunger, J.R., Millan, R., Yildiz, B., Li, L. & Gómez-Bombarelli, R. (2023). “Machine-learning-accelerated simulations to enable automatic surface reconstruction.” Nat. Comput. Sci., 3, 1044.