Crystallography & Structure Modeling

  • Symmetry & Space Groups: Full support for all 230 space groups with classified symmetry operations and automatic Wyckoff position assignment.
  • Disorder & Mixed Occupancy: Native handling of mixed-occupancy sites (SOF) and customizable anisotropic displacement parameters (thermal ellipsoids with octant rendering and principal axes).
  • Cell Generation & Frameworks: Multithreaded structure growth, cell filling, fragment completion, and supercell construction optimized for large, porous frameworks.
  • Polyhedral Analysis: Dynamic construction of coordination and Voronoi polyhedra with bond-valence-assisted connectivity.
  • Hydrogen Visibility: Instant toggle for hydrogen atoms and their associated bonds via a single shortcut without altering the underlying dataset.

Diffraction & Physical Properties

  • Live Powder Diffraction (PXRD): Real-time simulation of powder diffraction patterns and reflection data with dynamic updates during structure editing.
  • Coordination Geometry: Integrated evaluation of Bond Valence Sums (BVS), Continuous Shape Measures (CShM), and Visible Solid Angle (VSA) analysis for coordination spheres.
  • Void Space & Framework Porosity: Multithreaded computation of solvent-accessible pore volumes, contact surfaces, and van der Waals hulls.
  • Charges & Electrostatics: Calculation of atomic partial charges (QEq, QEq-H) and dipole moment vectors.
  • Physical Tensors: Calculation and 3D visualization of molecular inertia tensors and principal axes.

Quantum Chemistry & Volumetric Data

  • Quantum Chemistry File Support: Direct import from Gaussian Cube (.cube), ORCA binary plot files (.plt, .3d), Turbomole (coord), and periodic VASP (POSCAR) calculations.
  • GPU-Accelerated Isosurfaces: Real-time generation of molecular orbitals and electron density surfaces using GPU compute shaders (marching cubes), enabling instantaneous adjustments to iso-values, phase colors, and transparency without UI lag.
  • Periodic Densities: Direct evaluation of promolecule electron densities for extended, periodic crystal structures.

Interactive Editing & On-Screen Annotation

  • Symmetry-Aware Manipulation: Interactive atom translation; modifications made to a single site automatically propagate to all symmetry-equivalent positions in the unit cell.
  • On-Screen Annotation Tools: Freehand drawing tool in the 3D viewport for research meetings, teaching, and presentations.
  • Hierarchical Workspace: Clear separation and filtering of asymmetric units, unit cell contents, and generated atoms.

Publication Workflow & FAIR Data

  • Smart Embedded PNGs: High-resolution image export that embeds complete structural datasets inside standard PNG files. Dragging the image back into shapeXT fully restores the exact 3D scene, orientation, and parameters.
  • Tabular Data Export: Direct generation of publication-ready tables for atomic coordinates, bond lengths, and bond angles in LaTeX, CSV, and plain text formats.
  • Color Vision Deficiency: Real-time simulation for deuteranopia, protanopia, and tritanopia to verify figure accessibility before manuscript submission.
  • 3D Presentation & Printing: Direct export of 3D scenes to OBJ, STL, PLY, glTF/GLB, and USD for Blender, PowerPoint, Keynote, 3D printing, and more.

File Formats & Interoperability

  • Import Formats: CIF (.cif), SHELX (.ins, .res), DIAMOND (.diamdoc, .dsf), PowderCell (.cel), XYZ (.xyz), Gaussian Cube (.cube), ORCA (.plt, .3d), VASP (POSCAR/CONTCAR), Turbomole (coord), and native shapeXT files (.sxt, .jsxt).
  • Crystallography Open Database: Integrated structure retrieval directly via COD ID by a dedicated backup server.
  • Open Storage Architecture: Native file storage based on open JSON and UBJSON standards, adhering to FAIR research data management principles.

Engine Architecture & Privacy

  • Game-Engine Tech Stack: Native C++23 desktop application utilizing an Entity Component System (ECS) and the Vulkan graphics API for low-overhead, stutter-free GPU rendering.
  • Hardware-Near Acceleration: Multi-core parallelization and architecture-specific SIMD routines (AVX2 on x86-64, NEON on Apple Silicon).
  • Cross-Platform: Native 64-bit builds for Windows 10/11, macOS 15+ (Apple Silicon), and Linux.
  • 100% Offline & Private: Runs entirely on your local workstation without cloud dependencies or telemetry. Your research data stays under your control.