Accelerating CALYPSO structure prediction by data-driven learning of a potential energy surface.
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DOI: 10.1039/c8fd00055g
Abstract: Ab initio structure prediction methods have been nowadays widely used as powerful tools for structure searches and materials discovery. However, they are generally restricted to small systems owing to the heavy computational cost of the… read more here.
Keywords: learning potential; structure searches; calypso structure; structure ... See more keywords