Charge Analysis using NWChem+DDEC6 (4:14)

This interactive example NREL OPV Database DDEC6-analysis displays the output from a JupyterLab notebook workflow similar to one shown in the demo below. This workflow downloads the NREL OPV database from S3 storage, selects specified molecules from the database and runs NWChem-DDEC6 calculations in order to obtain bonding and partial charge information for the molecules. This analysis will be used in AI/ML training models for predicted partial charges. While these examples are not currently connected to cloud resources, it indicates the kind of capability available through Chemistream for some specific HPC workflows. These examples are dumped directly from JupyterLab notebooks running at AWS for workflows currently available in Chemistream.* NOTE: for any interactive images, try dragging the small gray triangle in the lower right of the image to resize. Drag the images to rotate and scroll mouse wheel to zoom.*

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