Import molecules, crystals, trajectories, and volumetric data (electron densities, molecular orbitals) into Blender through ASE — with geometry-nodes representations, coordination polyhedra, and isosurfaces.
 Molecules and surfaces — render molecules, crystals and surfaces, including PBC |
 Coordination polyhedra — render coordination polyhedra using a convex hull algorithm |
 Molecular orbitals & densities — automatic import from .cube files, VASP density files and AMS .t41 files |
 Density as mesh — import densities as a mesh using marching cubes, optionally colored by another density (LED or ESP) |
 Partial charges — import partial charges, or any other float you want to attach to atoms, to color them accordingly |
 Trajectories — import trajectories from MDs, optimizations or NEBs; NEB images can also be interpolated in Blender |
 Thermal ellipsoids — automatic parsing of crystallographic data types and creation of ADPs |
 3D printing — optimized setup for multicolor printing of molecular structures (WIP) |
Dependencies are automatically installed upon activation of the addon using pip if an internet connection is present.
In case no internet connection is available. ASE needs to be installed manually.
- Use the blender scripting view to get the module directory:
bpy.utils.script_path_user() + "/modules" - Install ASE to the path using pip: `pip install ase --target <install_dir>
- Restart Blender
Click the Download Add-on button above for blender_importASE.zip built straight from the current main — rebuilt and republished on every push (see .github/workflows/build-latest.yml). For a stable, versioned copy instead, grab it from a tagged release. Either way: in Blender go to edit -> preferences -> addons; click install; find the zip file and install it. Then activate the new addon in the list. Viewpoint rendering (render -> render vpts, render -> render multiple animations) is part of the addon, so there is nothing else to install.
Every rolling build carries a BUILD_INFO.txt naming the commit it came from, so if you ever wonder whether a download is current, open the zip and check it against the latest commit on main. If it is behind, your browser served a cached copy — hard-reload the download (Ctrl+Shift+R) or grab it from the latest-build pre-release page directly.
Symlink the blender_importASE folder into your addon directory (by default under linux ~/.config/blender/x.x/scripts/addons).
You can now import molecules from the File -> import tab and use render -> render vpts to render all collections seperately for your list of cameras.
Images will be put in the folder with the collection name and the name of the camera (name them top, side, front. camera.001 and camera.002 won't help you understand it).
With "load e-density" enabled, volumetric data is imported as a Blender volume with a node-based isosurface (adjustable isovalue and directional cutoffs):
.cubefiles (Gaussian cube format)- VASP files:
CHGCAR,CHG,PARCHG,AECCAR*. For spin-polarized calculations a second volume with the spin difference is created, with green (spin-up excess) and pink (spin-down excess) isosurfaces.
Note that densities are shown in e/A^3 (ASE convention), so isovalues from tools that use the raw CHGCAR values (e.g. VESTA) do not transfer directly.
Structures from single-crystal refinements can be drawn with their anisotropic displacement parameters as thermal ellipsoids, ORTEP style: each atom becomes the ellipsoid holding it with a chosen probability (50 % by default), with black rings along its three principal sections.
- Automatic. The "ADPs" option is on by default in both the regular import (nodes representation) and the polyhedra import. It only takes effect when the file actually carries an anisotropic displacement table; every other file imports exactly as before.
- Sources. CIF files (
_atom_site_aniso_U_ij,B_ijorbeta_ij) and SHELX.res/.insfiles. Atoms with only an isotropic value become spheres of that size; riding hydrogens in a SHELX file get their multiple of the parent atom's U_eq. Symmetry-generated atoms get the tensor rotated by the operation that generated them. - Hydrogens. Riding hydrogens only carry an isotropic value, which at 50 % draws them larger than the atoms they sit on - so they stay the usual small spheres unless "hydrogen ADPs" is ticked (e.g. for neutron data with anisotropic hydrogens, as in the urea above).
- Afterwards. The modifier inputs
adps(ellipsoids / normal spheres),hydrogen_adpsandadp_scale(the probability level, 1.538 = 50 %) switch things live; the last modifier,adp_rings, sets the ring thickness and their material (a black emission). Supercell and per-element hiding work on the ellipsoids as on normal atoms.
SHELX .res / .ins files can be imported in general - with or without
ADPs - since ASE itself has no reader for them: cell, symmetry (LATT/SYMM),
SFAC, free variables and riding hydrogens are read, the difference-map Q peaks
of a .res are skipped.
Imported structures get a panel in the 3D viewport sidebar (N key -> ASE tab) with the most important settings in one place: per-element switching between covalent and vdW radii, hiding bonds per element pair, bond distance/radius and resolution, supercell repeats, outline thickness, per-element visibility, and the isovalues of any imported densities.
Select two atoms of an imported structure (edit mode, pick the two vertices) and press "Add custom bond" in the ASE sidebar. The bond type dropdown in the redo panel (F9) picks the style:
- Dotted - a row of spheres between the two atoms
- Scaled - a solid bond that gets thinner the longer it is, capped at the chosen radius. It is measured against the bond's natural length (the two atoms' covalent radii added), so a normal-length bond is full thickness and a stretched or partial one thins in proportion
- Dashed - alternating cylinder segments
Use them for partial bonds in a transition state, hydrogen bonds, or any interaction the distance-based bond search does not draw. All three take the bond colour (blended between the two atoms), match the structure's own bond radius unless you set one, and get the outline. Each bond is listed in the ASE panel of the structure, so the two atoms can be changed there afterwards. The bond samples the atom positions live, so it follows the structure and its trajectory.
"replace solid bond" additionally hides the normal bond between the two atoms, so the custom one takes its place. Note this is one replacement per atom: if you replace 0-1 and then 0-2, the 0-1 bond reappears. "Reset custom bonds" brings every replaced solid bond back and deletes the custom bond objects again.
The materials used by the geometry-node representations are the ones in the object's Material Properties tab (sorted by element, bond material last), so you can swap or edit them there and the viewport/render follows.
The "3D print" representation (formerly bonds_fromnodes) imports real
sphere meshes plus geometry-node bond tubes with icospheres at every atom
position ("joint radius" on the modifier), so bonds fuse into a printable
solid. File -> Export -> "ASE 3D print (.zip)" then writes one STL per
element (atoms joined), the bonds, and simple resin supports (base plate +
tapered pillars under the lowest atoms; skipped if the collection already
contains your own "supports" object) into a single zip for the slicer.
File -> Export -> "ASE xyz (.xyz)" writes the active nodes-representation structure back to a plain xyz file, using the vertex positions (in world coordinates, i.e. including any edits) and the stored element numbers.