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shapeXT

@shapeXT_com

3D Structure Visualization & Interactive Analysis for Crystal Structures and Molecules // developed by Dr. Michael Böhme (@theochemiker)

 Weimar, Germany
shapeXT.com
Joined January 2021
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  • Following45
  • Followers20
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Photo by shapeXT (@shapeXT_com)Photo by shapeXT (@shapeXT_com)Photo by shapeXT (@shapeXT_com)Photo by shapeXT (@shapeXT_com)Photo by shapeXT (@shapeXT_com)Photo by shapeXT (@shapeXT_com)Photo by shapeXT (@shapeXT_com)Photo by shapeXT (@shapeXT_com)Photo by shapeXT (@shapeXT_com)Photo by shapeXT (@shapeXT_com)
Ever wondered how shifting one ligand impacts your powder pattern? 👀 In #shapeXT, symmetry-aware edits update equivalent sites, simulated PXRD peaks, and reflection data in real time. 👉Free Demo: shapext.com/downloads/ 💻Win, macOS, Linux #chemtwitter #crystallography #PXRD
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shapeXT retweeted
shapeXT (@shapeXT_com) profile picture
shapeXT@shapeXT_comOct 28
The first public demo of #shapeXT is out now! 🧪🎉 A rapid Vulkan-based 3D visualization tool for crystal structures, MOFs, complexes & CUBE files, plus CShM, PXRD, BVS, and VSA analysis. For Windows, macOS & Linux. 👉shapext.com/downloads/ #crystallography #chemistry #compchem
The workspace and welcome screen of the shapeXT demo.

ALT The workspace and welcome screen of the shapeXT demo.

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The first public demo of #shapeXT is out now! 🧪🎉 A rapid Vulkan-based 3D visualization tool for crystal structures, MOFs, complexes & CUBE files, plus CShM, PXRD, BVS, and VSA analysis. For Windows, macOS & Linux. 👉shapext.com/downloads/ #crystallography #chemistry #compchem
The workspace and welcome screen of the shapeXT demo.

ALT The workspace and welcome screen of the shapeXT demo.

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The public trial version of #shapeXT will be available very soon. The final polishing is still being done. Stay tuned! 😎 shapeXT is a 3D visualization + analysis application for crystal structures, extended molecular frameworks, and quantum chemistry. #crystallography #compchem
Crystal structure of ettringite with coordination polyhedra rendered with the trial version of shapeXT.

ALT Crystal structure of ettringite with coordination polyhedra rendered with the trial version of shapeXT.

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A big thank you to everyone who stopped by the #shapeXT booth at the GDCh Conference on Inorganic Chemistry in Jena! Inspiring exchanges on #crystallography, MOFs & quantum chemistry. Free trial & early bird launch this October: shapeXT.com #compchem #chemtwitter
The shapeXT exhibition booth at the GDCh Conference in Jena.

ALT The shapeXT exhibition booth at the GDCh Conference in Jena.

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Contact surface of MOF-5, calculated and rendered by #shapeXT. shapeXT is a modern 64-bit app built for analyzing large structures and preparing publication figures. Launching Oct 2026, shapeXT will be available for Windows, macOS, and Linux. #chemistry #crystallography #compchem
Image from shapeXT (@shapeXT_com)
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Designed to address the bottlenecks researchers face when analyzing large structures and preparing publication figures, #shapeXT is a modern, native 64-bit application built for Windows, macOS, and Linux. Launching October 2026 #chemistry #crystallography #compchem #molecules
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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
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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
The image shows the highest occupied molecular orbital of benzene for different types of color blindness (protanopia, deuteranopia, tritanopia, and achromatopsia). The original image in the center contains a red and green isosurface.

ALT The image shows the highest occupied molecular orbital of benzene for different types of color blindness (protanopia, deuteranopia, tritanopia, and achromatopsia). The original image in the center contains a red and green isosurface.

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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
// hydrogen atoms // O-H, C-H, N-H if (firstAtom.isHydrogen() && !secondAtom.isHydrogen()) std::swap(firstAtomLabel, secondAtomLabel); // metal ions // Cu-O, Co-S else if (secondAtom.isMetal() && !firstAtom.isMetal()) std::swap(firstAtomLabel, secondAtomLabel); // carbon atom first, but not in case of metal ions // C-O, C-S, C-Cl, Fe-C else if (secondAtom.isCarbon() && (!firstAtom.isCarbon() && !firstAtom.isMetal())) std::swap(firstAtomLabel, secondAtomLabel); // in all other cases: heavy element first, but not in case of carbon else if (!firstAtom.isCarbon() && secondAtom.type() > firstAtom.type()) std::swap(firstAtomLabel, secondAtomLabel);

ALT // hydrogen atoms // O-H, C-H, N-H if (firstAtom.isHydrogen() && !secondAtom.isHydrogen()) std::swap(firstAtomLabel, secondAtomLabel); // metal ions // Cu-O, Co-S else if (secondAtom.isMetal() && !firstAtom.isMetal()) std::swap(firstAtomLabel, secondAtomLabel); // carbon atom first, but not in case of metal ions // C-O, C-S, C-Cl, Fe-C else if (secondAtom.isCarbon() && (!firstAtom.isCarbon() && !firstAtom.isMetal())) std::swap(firstAtomLabel, secondAtomLabel); // in all other cases: heavy element first, but not in case of carbon else if (!firstAtom.isCarbon() && secondAtom.type() > firstAtom.type()) std::swap(firstAtomLabel, secondAtomLabel);

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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
The image shows a rendered test structure that went wrong (incorrect colors) due to a bug in the image format conversion that has since been fixed.

ALT The image shows a rendered test structure that went wrong (incorrect colors) due to a bug in the image format conversion that has since been fixed.

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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
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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.
The image shows a wireframe sphere consisting of triangular faces drawn in shapeXT. The sphere was constructed by the multiple subdivision of a regular polyhedron, i.e. an icosahedron.

ALT The image shows a wireframe sphere consisting of triangular faces drawn in shapeXT. The sphere was constructed by the multiple subdivision of a regular polyhedron, i.e. an icosahedron.

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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.
The picture shows a TOML-based configuration file for the definition of custom aomtic radii in the shapeXT software.

ALT The picture shows a TOML-based configuration file for the definition of custom aomtic radii in the shapeXT software.

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How #shapeXT started about two years ago 👇
Michael Böhme (@theochemiker) profile pictureMichael Böhme@theochemiker23 May 2020
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 youtu.be/JISFWuLYgEU
New 3D Molecule Rendering Engine based on OpenGL 3.3

New 3D Molecule Rendering Engine based on OpenGL 3.3

This is a first prototype of my new 3D molecule rendering engine wr...

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