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Visualization

Seeing the structure

An instanced OpenGL 3.3 viewport that stays fluid at tens of thousands of atoms, and renders the scalar fields computed on them in the same scene.

Representations

How atoms, bonds and the structure as a whole are drawn. Radii come from covalent, van der Waals or ionic tables, and any per-atom scalar already in the model, such as charge, force magnitude, local entropy or magnetic moment, can drive the colour instead of the element.

  • Ball-and-stick, space-filling and wireframe
  • Colouring by element (CPK), by coordination number or by any per-atom scalar field
  • Ten perceptually ordered colormaps with a live legend
  • Gradient bond colouring; force, velocity and magnetic-moment arrows

Spatial references

The frame a structure has to be read against. Orientation axes and the cell edges fix the direct-space geometry; Miller planes and directions are entered in index notation and drawn in place, so a slab termination or a glide plane is checked against the model rather than assumed.

  • Orientation axes and unit-cell frame, with periodic images
  • Miller planes (hkl) and directions [uvw] drawn in the cell
  • Brillouin-zone viewer with labelled high-symmetry points
  • Click-to-build k-paths, exported to VASP, Quantum ESPRESSO, CASTEP, SIESTA or an ASE script

Volumetric data

Scalar fields on a grid, such as charge densities, wavefunctions and electrostatic potentials or ELF, read straight from the engine's own output. The isolevel is adjusted live, and the sign of a wavefunction lobe is carried by the surface colour rather than lost to a modulus.

  • Isosurfaces from `.cube`, CHGCAR/LOCPOT/PARCHG/ELFCAR and `.xsf`
  • Slice planes for 2D density and potential maps across an interface
  • Dual-field maps, one field as the surface, a second mapped onto it
  • OBJ mesh export for external renderers

Visual effects

Depth cues, not decoration: a dense cell is unreadable flat. Ambient occlusion recovers the shape of a pore or a step edge, depth of field and fog separate a surface from the bulk behind it, and transparency lets an isosurface be seen through the atoms it encloses.

  • Up to four directional Blinn–Phong lights, three-light studio default
  • Screen-space ambient occlusion, depth of field, distance fog
  • Per-representation transparency
  • Every setting tuned live, and reused by the off-screen renderer

Also in the viewport

Editing, construction and export are the parts that turn the viewport from a picture into a place to work.

Direct manipulation

Six mouse modes (rotate, pan, select, insert, distance, angle) with single-key shortcuts; ray-cast picking, rubber-band selection, snapshot undo/redo, an interactive bond editor with trajectory-wide rules, and a periodic-table element picker.

Structure builders

Surface slabs with an interactive Miller-index canvas; liquid/gas interfaces and ionic solutions packed to a target density; dislocations (edge, screw, dipoles, anisotropic Stroh); stacking faults, twins, bicrystals and Voronoi polycrystals; nanotubes, nanoribbons, TMD monolayers and graphene oxide; Wulff-shape nanoparticles; special quasirandom structures; polymers, water/ice and adsorbate coverages.

Publication output

Off-screen renders up to 8192 px with transparency, turntable and trajectory animations (MP4/GIF and more), POV-Ray and Tachyon ray-traced scenes matching the live viewport, and Alembic export for Blender, Houdini and Maya.

File I/O without friction

Every format ASE reads and writes, including CIF, POSCAR, extended XYZ, Quantum ESPRESSO, LAMMPS, Gaussian, SHELX and more, plus `.calproj` project files that restore a whole multi-tab session.

Keep reading

Simulation

Band structures, phonons, optics, Wannier functions, and how runs are executed.

Data analysis

Symmetry labels, RDF, structure factor, coordination numbers.

Try it on your own structure

Build from source, or read the manual first.

Download Documentation