Crystal Structure Prediction Viewer Panel

View results from a crystal structure prediction calculation.

To display this panel, do one of the following: click the Tasks button and browse to Polymorph Prediction → Crystal Structure Prediction Analysis

To open this panel from the entry group for the results of a job, and load the results, use the Workflow Action Menu .

The following licenses are required to use this panel: Crystal Structure Prediction

  • Features
  • Additional Resources

Crystal Structure Prediction Viewer Panel Features

Load Structures button

Load the output structures from a crystal structure prediction calculation.

Save Plot button

Choose Image to save the plot displayed in the Scatter Plot tab as a PNG or JPEG image. Choose Export to CSV to save the data in the Data Table tab as a CSV file.

Scatter Plot tab
Plot Area

Displays a scatter plot of the selected X and Y axes. Hover over a structure to display a tooltip with property values. Click on the structure to view it in the Workspace; the selected structure changes to red in the scatter plot.

X Axis option menu

Select the property to plot on the X axis. The default is Unit Cell Density.

Y Axis option menu

Select the property to plot on the Y axis. The default is md energy per molecule relative.

Axis Ranges button

Open a pane where you can set ranges for the X and Y axes.

Data Table tab

The Data Table lists the properties associated with each structure. Click on the column header to sort the table by the values of that column. You can save the data as a CSV file by clicking the Save Plot button and choosing Export to CSV.

Status bar

Use the Reset button to reset the panel to its default settings and clear any data from the panel. If the panel has a Job toolbar, you can also reset the panel from the Settings button menu.

If you can submit a job from the panel, the status bar displays information about the current job settings and status for the panel. The settings include the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

The status bar also contains the Help button , which opens an option menu with choices to open the help topic for the panel (Documentation), launch Maestro Assistant, or if available, choose from an option menu of Tutorials. If the panel is used by one or more tutorials, hover over the Tutorials option to display a list of tutorials. Choosing a tutorial opens the tutorial topic.

Tutorials

Related Topics