Andrew Tarzia
Andrew Tarzia
An example is due to a mysterious orientation error, where a "divide by zero" occurs, often this is due to the number of placers being 1 and is solvable by...
Self-explanatory. This would make debugging significantly easier for many stk uses.
From a discord thread, code like at the end of this issue is necessary to produce COFs with adequate bond lengths after using PeriodicCollapser during construction because, while the inter-building...
Modifications to Vertex alignments that handles inbuilt stereochemistry in the building blocks during optimisation/constructions.
As in title, it is not easy to find an example of how to change bond orders - especially the default ones like Amide and PrimaryAmino.
It would be a bit of fun to see if stk can handle building things like this: https://chemrxiv.org/articles/preprint/Isogonal_Weavings_on_the_Sphere_Knots_Links_Polycatenanes/12616268
The software would take a ToplogyGraph class from stk and draw: - spheres at each vertex, labelled or coloured by Vertex class and ID (other information can be added to...
The scale is small and leads to some overlapping bonds in some cases. Recommend increasing the value in get_scale() method.
Ordering seems to matter but it is not clear to new users. Recommend documentation.
This is the first time I have noticed something like this, but in the attached script, you can see incrementally more symmetric, as a function of the num_steps in MCHammer(),...