Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. Part III: partitioning into torsional groups

Sugden, I.J.; Bowskill, D.H.; Tan, B.I.; Zhang, Y.; Adjiman, C.S.; Pantelides, C.C.

doi:10.1107/S2052520624010072

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

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Figure 6
Polymorphic landscapes (lattice energy U^latt versus density of computed structures) after global search stage with CrystalPredictor, for paracetamol, in the (a) non-partitioned and (b) partitioned schemes.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 81| Part 1| February 2025| Pages 114-127

https://doi.org/10.1107/S2052520624010072

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