March Product Updates: New UX Upgrades in Promethium!

We are thrilled to announce a series of usability enhancements for Promethium, aimed at elevating user experience and efficiency. These updates introduce significant improvements across various areas of the product, making Promethium more intuitive and streamlined than ever before.

Overview of Usability Enhancements:

• Reaction Thermodynamic Properties: Users can view the Reaction Thermodynamic Properties in the results for the Reactant-Product Transition State Optimization workflow.
• Interactive results for Conformer Search: There is now interactivity between the molecule visualization and data points in the result plots.
• Compute Time visibility: The Compute Time for workflows is displayed alongside the Elapsed Time. 
• Redesigned workflow history interface: Multi-stage workflows show details, including logs, status, Compute Time, and Elapsed Time, for each stage and task within a stage.
• ‍Collapsible Data Explorer: Increase the space available for molecule visualization(s) and plots by hiding the Data Explorer when it is not needed.

Calculation of Reaction Thermodynamic Properties

In the Reactant-Product Transition State Optimization workflow, we've introduced the calculation of Reaction Thermodynamic Properties, including Reaction Energy, Forward Activation Energy, and Reverse Activation Energy. These reaction properties are automatically calculated when the “Compute Thermodynamic Properties” option is enabled for all chemical species involved: reactants, transition state, and products.

The Reaction Thermodynamic Properties are displayed as the relevant quantities: the changes in electronic energy, Gibbs free energy, enthalpy, and entropy. These Reaction Thermodynamic Properties are now seamlessly integrated into the Workflow Results, providing invaluable insights into the thermodynamic characteristics of reactions at different temperature and pressure conditions.

Interactivity Between Molecule Visualization and Plots

Plots in the Conformer Search Workflow Results are now interactive! Users can select a data point in the Conformer Search Overview plot or a bar in either of the bar charts, and the molecular visualizer will display the corresponding conformer structure.

Compute Time

Compute Time, the total duration that computational tasks are actively running on hardware, is displayed for every new workflow submitted. Under the Workflow History and Workflow Results pages, Compute Time is listed for the entire workflow, each stage of the workflow, and each task within a stage.

To learn more about Compute Time, see Workflow Time in the Promethium Documentation.

Enhanced Visibility Into Multi-Stage Workflows

Visibility and progress tracking for multi-stage workflows such as Conformer Search and Torsion Scan have been enhanced. From the Workflow History and Results pages, users can now easily:

• Monitor the status of each workflow stage and task
• Access streaming logs for each stage and task
• Track total Compute Time and Elapsed Time for the entire workflow, for each stage, and for each task

This improvement streamlines workflow progress monitoring and enables simplified exploration of workflow logs and details.

Collapsible Data Explorer

To optimize workspace utilization, the Data Explorer can now be collapsed. This allows users to toggle the visibility of the Data Explorer, providing additional space for UI components such as molecule visualizations and plots.

Near-Term Product Roadmap

• (F-)SAPT
• Faster Conformer Searches
• Improved heuristics to ensure that workflow parameter choices are compatible with the available GPU memory

Let Us Know What You Think!

We're excited to hear about how these improvements will further enhance your experience with Promethium. Let us know if you have any questions, feedback, or comments at promethium@qcware.com or reach out to your sales representative. Stay tuned for more updates as we continue to evolve and refine Promethium.