Physical chemistry chemical physics : PCCP
Improving structure search with hyperspatial optimization and TETRIS seeding.
Daviti Gochitashvili, Maxwell Meyers, Cindy Wang, Aleksey N Kolmogorov
Published: 202510.1039/d5cp02412a
Abstract
Advanced structure prediction methods developed over the past decades include an unorthodox strategy of allowing atoms to displace into extra dimensions. A recently implemented global optimization of structures from hyperspace (GOSH) has shown promis…
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