Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry

Mörschel, P.; Schmidt, M.U.

doi:10.1107/S2053273314018907

Acta Crystallographica Section A
Acta Crystallographica
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Figure 5
Overlay of experimental (black) and optimized (red) structures of the blind test molecules (I–IV). First column: view direction [100], b axis right, c axis down; second column: view direction [010], c axis right, a axis down; third column: view direction [001], a axis right, b axis down.

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ISSN: 2053-2733

Volume 71| Part 1| January 2015| Pages 26-35

doi:10.1107/S2053273314018907

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