May Product Updates: Expanded Analytical Hessian Capabilities, Dark Mode, Self-Guided Tutorials, and More

We are excited to announce several new features in Promethium, designed to improve the user experience and applicability of our workflows.

These enhancements reflect our commitment to providing a best-in-class product that empowers scientists and researchers. 

Overview of new features:

1. Expanded Analytical Hessian Capabilities: Support for Implicit Solvation (PCM) 
2. Enhanced Workflow Results Management: Export workflow results directly to the Data Explorer
3. Smarter Customized Workflows: Validation and autocomplete for JSON configuration editor
4. Modern and Eye-Friendly UI Updates: Dark mode now available
5. Enhanced Torsion Scan Results: Interactivity between the molecule visualization and result plot
6. Accelerated Learning Experience: Self-guided tutorials
   

Analytical Hessian Support for PCM Calculations

Analytical Hessians are now available for calculations with Implicit Solvation via the Polarizable Continuum Model (PCM). Calculations using supported Electronic Structures Methods and Implicit Solvation will utilize our blazing fast Analytical Hessian. This improvement enhances the accuracy and applicability of Hessian calculations by incorporating solvent effects, enabling you to explore a broader range of chemical systems with workflows such as Transition States. 

The video below displays a Transition state of a prototypical solvent-mediated tautomerization reaction. PCM is used to describe the solvent molecules not explicitly involved in the reaction. Analytic hessians are evaluated during the transition state optimization and to characterize the vibrational frequencies of the optimized structure.

To learn more about what Electronic Structure Methods have Analytical Hessian support, see https://app.promethium.qcware.com/docs/electronic-structure-methods/

Export Workflow Results to the Data Explorer

Managing your workflow results is now easier than ever! You can now export workflow results directly to the Data Explorer, eliminating the need to download the results and use an external file system. This also means that you can quickly take the output molecule structure(s) from a completed workflow and use those structures as an input to a subsequent workflow, without needing to move the files outside of Promethium.

This feature simplifies data organization and enhances usability.

Validation and autocomplete for JSON configuration editor

We’ve added JSON validation and autocomplete to the JSON configuration editor in the Customized Workflow input form. The JSON format and parameter names and values are validated in real-time to ensure that your configuration is error-free. As you type, you will also see a list of parameter names suggested—the list updates dynamically so only parameters that are valid for that section of the configuration are suggested. This minimizes configuration errors and saves you time and effort when creating or editing a JSON configuration.

Dark Mode UI Styling

Introducing Dark Mode for a sleek and comfortable viewing experience. Whether you prefer a light or dark interface, Promethium adapts to your preferences, reducing eye strain, saving energy, and enhancing readability, particularly in low-light environments.

Dark mode will automatically enable based on your browser preferences or can be manually toggled.

Interactive Torsion Scan Workflow Results

Interpreting results for Promethium’s Torsion Scan workflow is now more intuitive. Select a data point in the Energy Curve plot and the molecule visualization will update to show the corresponding molecule structure.

Self-Guided Promethium Tutorials

New to quantum chemistry or want a refresher? We’ve added self-guided tutorials to help you get started. These tutorials feature step-by-step guidance and best practices, allowing you to quickly learn how to use Promethium to run advanced quantum chemistry calculations.

To access the tutorials, visit https://app.promethium.qcware.com/docs/tutorials/ 

Let Us Know What You Think!

We're eager to hear your feedback and answer any questions. Please feel free to reach out at promethium@qcware.com or contact your sales representative. Your input helps us continuously improve and tailor our platform to your needs. 

For further information or to schedule a demo, please visit our website or contact us directly.

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