shapeXT

next generation 3D visualization program for crystal structures and molecules // developed by Dr. Michael Böhme (@theochemiker)

[shapeXT @shapeXT_com]

Real-time changes improve visual perception and experience. #shapeXT was extended to allow users to move atoms in crystal structures with the mouse. The video demonstrates changing atom positions in ice (VIII) in real time, taking SG symmetry into account. #chemistry #compchem

[shapeXT @shapeXT_com]

Visual perception is subjective, but is sometimes additionally influenced by color blindness. The ability to simulate different types of color blindness was added to #shapeXT. This can help to find colorblind-friendly colors, e.g. for scientific publications. #chemistry #compchem

[Michael Böhme @theochemiker]

Hey #chemtwitter, I am looking for a nice way to generate bond labels in my software by the corresponding atom labels. Basically, it's about the order (A–B vs B–A). E.g. I would prefer writing C–Cl, Fe–C, O–H instead of Cl–C, C–Fe, H–O. Are there rules or edge cases? #compchem

[shapeXT @shapeXT_com]

Uh oh, something went wrong in the graphics pipeline. 🫣 Recently, the ability to render a chemical structure into an image file was implemented in #shapeXT and resulted in this artistic-looking beauty due to a bug that has since been fixed.
#chemistry #crystallography #compchem

[shapeXT @shapeXT_com]

The rendering engine of #shapeXT is currently being ported from the #OpenGL 3D graphics API to the much more modern @VulkanAPI. 🌋 In general, this allows modern hardware to be used more efficiently and will ensure portability to other platforms in the future. #Vulkan

[shapeXT @shapeXT_com]

In science, atoms are often represented by spheres, but did you know that spheres need to be subdivided into a large number of triangular faces for the representation in computer graphics? #shapeXT uses the subdivision of regular polyhedra to achieve a good visual approximation.

[shapeXT @shapeXT_com]

A basic design principle in the development of the #shapeXT software is to provide a high level of customizability for professional users. This can be achieved, e,g. by using modern data formats like TOML for config files, which allow configurations to be read and changed easily.

[shapeXT @shapeXT_com]

How #shapeXT started about two years ago 👇

[Michael Böhme @theochemiker]

I wrote a first prototype for a 3D molecule rendering engine, because a lot of 3D software for chemists is old and terribly slow when it comes to animate large structures. 35721 objects at ~90 FPS. More features to come! #CompChem #QuantumChemistry https://t.co/y6JUq1xsuX