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Molecular Scientific ML Research Tool
PC · Machine Learning · Python Server · Real-time 3D
An interactive 3D tool that keeps a researcher in the loop, instead of waiting for one calculation at a time.
A molecule generated by LiveMol itself. Drag to rotate, use the slider to zoom in.
THE CHALLENGE
Researchers needed to build and modify molecular structures and see results immediately, instead of waiting for one calculation at a time and guessing what would change.
THE SOLUTION
We built an interactive 3D tool where the researcher builds and edits a molecule, and a Python compute server runs the quantum chemistry calculation, using established engines including ASE, tblite, Open Babel and Sella, and returns the result onto the model in front of them, without leaving the flow.
THE DESIGN & OPTIMIZATION
The Unity client keeps molecular editing and real-time 3D visualization in one interface, while a separate Python compute server handles the heavy quantum chemistry calculations. This separation keeps the interface responsive as computation runs, and returns results onto the structure the researcher is already working with. The platform is in development for PC; AR is a later-stage direction.
THE RESULT
Research becomes fast, visual, and intuitive, and the researcher stays inside the structure while the calculation runs, instead of waiting on one job at a time. Built for the Wolfson Faculty of Chemical Engineering at the Technion.
Developed at Dana Research Group
THE SERVICE BEHIND IT
Want something like this for your course or team?
Tell us what you want to build, even if it is still a rough idea.