2022
DOI: 10.1039/d2ce00476c
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Crystal structure prediction of N-halide phthalimide compounds: halogen bonding synthons as a touchstone

Abstract: We address crystal structure prediction problem by combining evolutionary algorithm USPEX (used to predict sets of low-energy crystal structures) and synthon approach (extracting preferable supramolecular synthons from Cambridge Structural Database,...

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Cited by 6 publications
(2 citation statements)
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“…Rev-vdW-DF2 is the closest to the experiment in the description of phonon spectra; the PBE-based potential was constructed to compare it with the potentials including van der Waals interaction and evaluating its accuracy. PBE-D3 is a functional that is commonly used for energy and geometry prediction in systems with van der Waals interactions and is known 67 to yield good results at a reasonably low cost.…”
Section: Resultsmentioning
confidence: 99%
“…Rev-vdW-DF2 is the closest to the experiment in the description of phonon spectra; the PBE-based potential was constructed to compare it with the potentials including van der Waals interaction and evaluating its accuracy. PBE-D3 is a functional that is commonly used for energy and geometry prediction in systems with van der Waals interactions and is known 67 to yield good results at a reasonably low cost.…”
Section: Resultsmentioning
confidence: 99%
“…In the sixth blind test, hundreds of thousands of CPU hours were used to rank structures using DFT . By using ML models trained to predict energies at the DFT level of theory, one can achieve a similar accuracy with a significantly lowered computational cost. GAs have been successfully applied to problems in CSP. GAs make improvements to a population of candidate solutions using biologically inspired operators to modify individual candidates. GAs proceed in “generations”, whereby a selection rule balancing exploration with exploitation is used to select candidates for modification.…”
Section: Introductionmentioning
confidence: 99%