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MolE8: finding DFT potential energy surface minima values from force-field optimised organic molecules with new machine learning representations. (2022)

First Author: Lee S

Attributed to: Peta-5: A National Facility for Petascale Data Intensive Computation and Analytics funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.17863/cam.87364

Publication URI: https://www.repository.cam.ac.uk/handle/1810/339941

Type: Journal Article/Review