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 11
Lattice energy landscape following CrystalOptimizer results for molecule (XXVI). The structures generated following the refinement of the 1413 structures generated by the global search stage within 30 kJ mol⁻¹ of the lowest-energy structure are shown. The lowest 100 unique structures span a lattice energy range of 20.8 kJ mol⁻¹ from the global minimum, whilst only 17 unique structures are identified with lattice energies within 10 kJ mol⁻¹ of the global minimum. The square denotes the experimental form, the solid line is the 10 kJ mol⁻¹ cut-off from the global minimum, and the heavy and light dashed lines are the 20 and 30 kJ mol⁻¹ cut-offs from the global minimum, respectively.

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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