&gt; I lost heart quickly because I could find no tools that were interactive, simulating and stimulating to use, preferably visual like this.<p>This is because there is no use-case for professional users.<p>When it comes to computational chemistry there are two possibilities:<p>The computational load is low, but also accuracy like the implemented force-field method. Now you can calculate molecular properties so fast that it feels interactive.<p>Or you use more accurate methods (hybrid density functionals). For decently sized molecules (&gt;100 atoms) you now might want to consider using HPC (speak supercomputer). Now you have something which is state of the art, but it&#x27;s not interactive anymore.<p>If you however use computationally cheap methods, you probably want to calculate properties of a LOT of molecules (high throughput calculations, screening). This means you must either use known structures, or generate them programmatically (using some genetic algorithm usually). Now you don&#x27;t need anything interactive either.