A Smart Tool for Delivering Crystal Structure Prediction Reports

Energy Landscape

All the calculated structures are shown in the energy landscape with basic information and 3D visualization. One can single click at the data point in the figure, and more information is shown on the right of the figure, including the crystal structure, the relative lattice energy, density, space group number, cell parameters, and XRD pattern.

Similar Packing Group

To highlight the crystal structures with similar packing arrangements in the figure of the energy landscape.

Torsion Angle Distribution

Integrating with 3D visualization of the molecule, one can single-click on the label of the corresponding torsion angle to see the distribution with a polar coordinate system.

  • Molecule basic information
  • Crystal structure prediction
  • Energy landscape
  • Ranking table
  • Convergence
  • Space group distribution
  • Torsion angle distribution
  • Methodology used