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,...

Order–Disorder Phase Transition and Ionic Conductivity in a Li2B12H12 Solid Electrolyte

“…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.…”

Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning

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