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 8
Absolute error between ab initio and LAM predicted energies for the experimental form (1), across the validity range of the nearest LAM point on the adaptive grid to the experimental values of T1 and T7, calculated at 2° increments. The filled triangle indicates the experimental values of T1 and T7. (a) Error obtained using the initial LAM set constructed on a regular grid; the four LAMs used for these calculations are outside the domain shown at (200°, 80°), (200°, 20°), (260°, 20°) and (260°, 20°), for T1 and T7, respectively. (b) Error obtained using the final LAM set, including a new LAM point indicated by an open white circle.

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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