Accurate and efficient representation of intra­molecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models

Sugden, I.; Adjiman, C.S.; Pantelides, C.C.

doi:10.1107/S2052520616015122

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 6
Intramolecular energy (in kJ mol⁻¹) as predicted by LAMs in 0.5° scan across conformational space; (a) under a regular coarse grid (Δθ = ±20°), (b) using the adaptive LAM placement of Fig. 5

(b). Crosses represent regular LAMs, circles non-uniform/adaptive LAMs and (c) Ab initio intramolecular energy based on a 5° scan.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 72| Part 6| December 2016| Pages 864-874

https://doi.org/10.1107/S2052520616015122

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