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

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 3
Intramolecular energy for benzoic acid based on one-dimensional LAMs. (a) Initial regular grid and (b) final LAM placement. Crosses represent LAMs on the initial regular grid, circles LAMs added to eliminate mismatch between adjacent LAMs.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

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

https://doi.org/10.1107/S2052520616015122

Open

access

Follow Acta Cryst. B

Search IUCr Journals		doi		Advanced search
Author		volume	page