MolE8: finding DFT potential energy surface minima values from force-field optimised organic molecules with new machine learning representations (2022)
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/10.1039/d1sc06324c
PubMed Identifier: 35799803
Publication URI: http://europepmc.org/abstract/MED/35799803
Type: Journal Article/Review
Parent Publication: Chemical Science
Issue: 24
ISSN: 2041-6520