Affiliation:
1. Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, Oxford OX1 3QR, UK
Abstract
We introduce a large “synthetic” dataset of atomistic structures and energies, generated using a fast machine-learning model, and we demonstrate its usefulness for supervised and unsupervised ML tasks in chemistry.
Funder
Engineering and Physical Sciences Research Council
John Fell Fund, University of Oxford
UK Research and Innovation
Publisher
Royal Society of Chemistry (RSC)
Cited by
4 articles.
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