shapeXT

shapeXT is a native, cross-platform 3D visualization and analysis application engineered specifically for crystal structures, extended molecular frameworks, and quantum chemistry.

Written from scratch in modern C++23, it replaces the lag and memory limits of legacy 32-bit software with a high-performance graphics engine. It bridges the traditional gap between experimental crystallography and theoretical chemistry, giving researchers a single, responsive workspace to inspect large unit cells, calculate and visualize properties in real time, and prepare publication-ready figures.

shapeXT Interface
The unified shapeXT workspace with powder diffraction (PXRD).

Core Features

  • Interactive Crystallography & Modeling: Multithreaded structure growth, cell filling, and Voronoi polyhedral analysis optimized for complex networks like MOFs, supporting all 230 space groups.

  • Diffraction & Physical Insight: Real-time powder diffraction patterns (PXRD) and properties update dynamically in the viewport as atoms and coordinates are edited.

  • Theory & Experiment Combined: Rendering of molecular orbitals and electron densities from Gaussian Cube and ORCA files using GPU compute shaders for live isosurface manipulation.

  • Interoperability: Direct import of CIFs, SHELX, DIAMOND documents, and open JSON/UBJSON storage ensure your scientific data remains accessible.

  • Zero Lock-in: With the perpetual fallback license you retain permanent, unrestricted access to every shapeXT version released during your active license term, preventing a proprietary lock-in and ongoing subscription traps.

  • Privacy: Local, native execution on Windows, macOS, and Linux with zero telemetry. Your research data never leaves your machine.

Explore shapeXT

Features Showcase Try the Demo Principles Tutorials

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Conference Materials

Introducing shapeXT

shapeXT will be presented for the first time at the GDCh Conference on Inorganic Chemistry (September 7–9, 2026).

Date:

September 7–9, 2026

Conference / Location:

GDCh Conference on Inorganic Chemistry in Jena, Germany.

Download Product Flyer (PDF)
shapeXT Flyer 2026