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v_ase

Build structures. Explore simulations. Make figures. v_ase is an ASE-native workspace for atomic structures, trajectories and volumetric data, available as a desktop app, in your browser and in Jupyter.

Download for Mac or Windows · Install with Python · User guide · Example files

Shape a structure directly in the viewport. Select successive parts of a phosphorene ribbon and rotate them into a twist. These are coordinate edits, with the camera kept in place.

Successive atom selections and rotations turn a flat phosphorene ribbon into a twist

Build and edit · Water and fields · Periodic interfaces · Appearance · Trajectories and analysis · Constraints and relaxation · AI collaboration · Rendering · Save and share

Build and edit

Start from an empty cell

Create a cell, choose a composition and populate it with atoms. Build a crystal with ASE, or prepare a disordered starting structure and remove close contacts.

An empty workspace becomes a populated cell, followed by overlap relaxation

Atomic distributions · Crystal and atom builders

Add atoms where you need them

Define an insertion region and control composition, density and allowed space. Here, oxygen is added around an existing copper structure while the host remains in place.

Oxygen atoms placed within a chosen region around copper, then relaxed

Insertion regions and placement

Fill pores and surround surfaces with molecules

Insert rigid molecules into a selected region, set their number or density, and relax close contacts before keeping the result. This example places water around hydroxylated graphene-oxide layers.

Water molecules inserted and relaxed around a layered graphene-oxide structure

Molecular insertion

Move, rotate and scale selected atoms

Use G, R and S for direct manipulation, or enter exact values. Rotate a fragment about its center, an active atom or a chosen pivot; undo an edit when trying another arrangement. Build → Rigid translation also moves coordinates in Cartesian Å or fractional cell units without running relaxation, for selected or all atoms in the current frame or every frame.

A selected ferrocene ring rotates about an explicit pivot and axis

Move · Rotate and choose a pivot · Scale · Keyboard controls

Water and volumetric fields

Show water as a continuous surface

Turn H₂O coordinates into a translucent water envelope while keeping ions and solids visible. Adjust color, opacity, smoothing and lighting, and follow the surface through a trajectory. This visualizes supplied coordinates; it does not run a fluid simulation.

An animated translucent water surface surrounds ions and an atomistic membrane

Water surfaces

Explore charge, potential and orbital fields

Display positive and negative isosurfaces, change the threshold, and control color and transparency. The example below changes the isovalue of a fixed signed field around a carbon structure.

Positive and negative isosurfaces expand and contract as the isovalue changes

Isosurfaces · Import and combine fields

Slice through a scalar field

Move a colored section through the data to inspect what lies inside. Choose Cartesian or crystallographic planes and keep the atomic structure in view.

A colored scalar-field plane sweeps through an atomic structure

Field planes and cross-sections

Periodic cells and interfaces

Find a common cell for rotated layers

Explore relative rotations and compatible periodic cells within your strain and size limits. Preview candidates before creating the matched structure. Cell tools also provide supercells, wrapping and cell transformations. Press A, B or C for an upright view along that lattice vector; repeat for the opposite side.

Rotating a graphene and hBN bilayer reveals a compatible periodic cell

Commensurate rotation · Cells and supercells

Match different host and guest lattices

Load a second material, search possible common cells and compare the required strain. Here, graphene and MoS₂ are matched as separate host and guest structures.

Graphene and MoS2 host and guest lattices are searched for a common periodic cell

Rigid translation relaxation keeps its progress and completion state synchronized.

Host/guest matching

Explore interfacial registry

Scan lateral alignments or relax a whole selected fragment as one rigid body. Registry maps compare geometric contact or bond-strain scores while preserving the fragment's internal structure; they are not potential-energy maps.

A selected layer translates rigidly over its host without deforming its internal structure

Registry maps and rigid translation

Desktop document shortcuts switch tabs without changing trajectory frames: Command+Option+←/→ on Mac, Ctrl+Alt+←/→ on Windows, and Command/Ctrl+1–9 for numbered tabs (9 is last). In Edit, deleting a trajectory selection asks whether to change the current frame or the same indices in every frame; the complete change is undoable.

Atoms, bonds and coordination

Give scientific groups their own appearance

Separate substrate, surface and adsorbate atoms with labels—even when they share an element. Set each group's color, radius, opacity and material, and choose which atom pairs form visible bonds.

Substrate copper is separated into a label and styled independently of the surface oxide

Atom appearance · Pair-specific bonds

Reveal coordination polyhedra

Show local coordination as faces, edges and ligand connectors. Give different center groups their own colors and transparency, in both 3D and flat 2D views.

Two groups of IrO2 coordination polyhedra receive independent colors and face opacity

Coordination polyhedra

Trajectories and analysis

Follow motion and map per-atom properties

Scrub or play a trajectory, color atoms by stored scalar data, and display force or displacement vectors. Keep a shared colorscale across frames for comparison. Atom radii can also follow a scalar such as charge or fractional existence.

Trajectory playback combines a force-magnitude colorscale with force vectors

Trajectories · Colorscales · Property-based radii · Forces and displacement

Measure distances, angles and torsions

Pick atoms in order to inspect their geometry. Drag selections remain useful for editing groups without creating unintended measurements.

Ordered atom picks reveal a distance, angle and torsion

Selection and measurements

Compare local structure with pair distributions

Plot total and label-resolved radial distributions for periodic systems, or pair-distance distributions for finite structures. Export the curves as CSV.

Total and label-resolved Cu-Zr radial distribution curves beside the atomic structure

Radial and pair distributions

Constraints and relaxation

Control which directions atoms can move

Keep atoms fixed, restrict motion to a line or plane, or constrain selected Cartesian or fractional directions. Visible guides make the allowed motion clear.

Along a line: the selected atoms move only in their permitted direction.

FixedLine keeps selected atom motion on a visible guide line

Within a plane: move an adsorbate while holding its height above a surface. A translucent pale cyan face fills each allowed plane, framed by narrow, darker inner and outer rims. Selecting or hovering reveals the blocked normal with a dashed line and X ends. Selection expands the ring around the yellow outline while preserving its face width. The ring and atom occlude one another at their actual 3D depth. Use the Orbit tool and drag to inspect the plane from any angle; Shift-drag pans.

FixedPlane lets a lithium adsorbate move within a plane above copper

Fixed atoms, lines, planes and fractional constraints

Add spring-like restraints

Use Hookean restraints between atoms or relative to a point or plane. The spring guide shows the relationship as the structure changes.

A Hookean restraint stretches as the selected atom is moved

Hookean restraints

Relax and inspect the path

Remove close contacts with built-in repulsion, or optimize using a configured ASE calculator. Play the relaxation trajectory, keep a chosen frame, or restore the starting structure. The example shows repulsive overlap removal.

A crowded atomic cluster separates during repulsive relaxation

Relaxation and calculators

Work with an AI agent

Ask an MCP-capable agent to prepare a structure or figure in the same document you have open. Watch its edits, inspect the result, and continue refining it by hand. The same bundled Skill works across compatible clients; install it in your client's documented local Skill directory.

A user and an AI agent exchange requests and refine one shared live v_ase document

For example, turn a selected graphene site into a pyridinic N₃ vacancy and place a Li atom above it. The resulting atoms remain editable in the GUI.

An agent creates a pyridinic N3 vacancy in graphene and places a lithium atom above it

Commensurate rotation tools use global Z and keep the guest layer selected, so its preview remains available while adjusting appearance or the camera.

MCP setup · Shared-document workflow · ChatGPT connection

Render and export

Stored force vectors stay synchronized after edits and trajectory frame changes. Missing displacement comparisons do not block image rendering.

Choose flat 2D with crisp, uniformly colored bonds or shaded 3D, tune materials and lighting, and compose a render area independently of your editing view. Set output resolution and physical scale for figures, or export a selected trajectory range as a movie or GIF.

Standard, Metal and Rubber materials compared on identical copper clusters

Continue working in Blender with editable atoms, bonds and water-surface meshes, including trajectory animation. OBJ/MTL and Rhino 3DM provide additional geometry exports; ASE structure formats keep the scientific data usable elsewhere.

Camera and image output · Movies and GIFs · Blender and geometry export

You want to…	Use
Continue editing later	Save a `.vase` project.
Share an interactive view that opens in a browser	Export HTML View.
Share a browser view that can also reopen for editing	In Project save settings, enable Include interactive rendered view and save as HTML.
Publish a figure or animation	Export an image, movie or GIF from Render.

Projects restore their saved appearance, including when replacing a commensurate-cell preview. Saving projects

Get v_ase

Desktop app

Python is included. Download the installer for your computer:

Computer	Download	Install
Mac with Apple silicon, macOS 15+	Apple silicon DMG	Open the DMG and drag v_ase into Applications.
Mac with Intel, macOS 15+	Intel DMG	Open the DMG and drag v_ase into Applications.
Windows 10/11, Intel or AMD 64-bit	Windows installer	Run the installer, then open v_ase from Start.

Open files with File → Open, Finder/Explorer, or drag-and-drop. Select several files to open separate tabs or one trajectory in the same window. Use A/B/C to view along the unit-cell vectors (press again to reverse); X/Y/Z uses Cartesian axes. Opening files · Shortcuts. Canvas axis guides remain visible in oblique orthographic cell views, with normal atom occlusion and unchanged saved camera framing. Installation help and updates.

Python and Jupyter

With Python 3.10 or newer:

python -m pip install v_ase-gui
v_ase gui POSCAR

Or open ASE objects directly:

from ase.build import molecule
from v_ase import view

view(molecule("H2O"))

Python installation · Jupyter and remote systems · Supported formats

Help and project information

User guide · Troubleshooting · Report a problem · What's new

Scientific methods · Contributing · Cite v_ase · AGPL-3.0-or-later · Third-party license

Metadata

Release files for v-ase-gui 0.4.13

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for v-ase-gui 0.4.13
File	Size	Uploaded
v_ase_gui-0.4.13.tar.gz	33.9 MB	Oct 1, 2026	Details

Built distribution (wheel)

Table of built distributions (wheels) for v-ase-gui 0.4.13
File	Interpreter	ABI	Platform	Reset
v_ase_gui-0.4.13-py3-none-any.whl 6.7 MB Oct 1, 2026	Python 3	none	any	Details

Total release size: 40.6 MB

Release files / v_ase_gui-0.4.13.tar.gz

Download URL	v_ase_gui-0.4.13.tar.gz
Size	33.9 MB
Tags	Source
SHA-256 checksum How to use checksums	`19679219efb4990b131c627f2ff1c9f4f9c82c98bfe035f6615a236153f49b45`
BLAKE2b-256 checksum How to use checksums	`21f979b3d849125c60a929d543bb776385359de4396e7ef745ec07fec1219664`
Upload date	Oct 1, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/6.2.0 CPython/3.13.5`

Release files / v_ase_gui-0.4.13-py3-none-any.whl

Download URL	v_ase_gui-0.4.13-py3-none-any.whl
Size	6.7 MB
Tags	Python 3
SHA-256 checksum How to use checksums	`c533589b1cdac2016ae9a1f393b13aa22e33ee5767ba02c3c1eb5a11f6784486`
BLAKE2b-256 checksum How to use checksums	`0a41c9293e0bcf13a5c1e3c13879e50446f4c46b6ee04aabf4704dd7900ec6f4`
Upload date	Oct 1, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/6.2.0 CPython/3.13.5`