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v_ase 0.4.1 — redesigned scientific workspace · Changes

An ASE-native workspace for building, editing and visualizing atomic structures, trajectories and volumetric data.

Phosphorene nanoribbon manipulation

Trajectory navigation retains double-precision coordinates through editing and scientific project exports. Renderer scale and atom radius remain independent.

Installation And Launch

python -m pip install v_ase-gui
v_ase gui POSCAR

Use v_ase gui for an empty workspace or --interactive to edit a file. Installation · First session · Supported formats · Troubleshooting

Explore

Work with	Guide
Atoms and molecules	Move · Rotate · Build
Periodic interfaces	Cells, matching, registry
Trajectories and fields	Analysis · Volumetric data
Figures and projects	Appearance · Export
AI agents	MCP setup · GUI/MCP comparison
Numerical methods	Validation · Source audit

One HTML file for offline viewing and project recovery. Project HTML · Export HTML View

The editor keeps the atomic viewport wide, with no permanent left navigator. The optional Objects drawer overlays the scene, while the right workbench has Style / Build / Analyze / Render tabs. Every workbench exposes its tools as visible, labelled buttons; Style includes Atoms, Bonds, Cell, Polyhedra and View & guides. Search in the header finds existing controls, and Select, Move, Orbit, Rotate, Scale, Measure and Add atoms sit below the viewport. Fit view or F frames the structure when the viewport has focus. Save reuses an approved writable project target; Save As chooses a new one. When the browser only supports downloads, v_ase labels the result a copy rather than implying it can overwrite the original. Closing a changed document offers Save, Discard and Cancel and keeps a replacement blank tab when the last tab closes. Direct and notebook editors adopt tabs in place without reloading the original document. Pending physical edits settle before Save, Close or Replace can discard anything; invalid scientific inputs block Save before a file destination is chosen. Uploaded project tabs retain their format and writable target after an internal-tab reload, including after Save As. Clean saved appearance and the latest unsaved visual edits survive child-tab reloads. Exact delivered Command shortcuts on macOS and Ctrl shortcuts on Windows/Linux are listed in Keyboard shortcuts. Plain arrow keys orbit or tilt the structure view; Option+Left/Right on macOS or Alt+Left/Right on Windows/Linux steps the selected trajectory. A single atom's Measure readout leads with its chemical element and user label rather than a property count. Analysis plots open in a resizable dock below the canvas, with a full-work-area Back view on short windows.

Render → Renderer exposes lighting, quality, output dimensions and an independent physical output scale (px/Å); changing that scale does not zoom the live viewport or resize atom glyphs. Image, Video and Interactive HTML each have format-specific settings next to their export action; changing an export draft and canceling its dialog leaves the project profile unchanged. Objects lists loaded field objects and opens their actual isosurface and plane property controls; Analyze retains field import, processing and combinations. Objects also links vector layers and their live style controls, while Build separates selection transforms from periodic-cell matching and rigid translation from Analyze's translation map. Command search can reveal a matching control directly. Replacing a dirty tab asks Save, Discard or Cancel; uploaded HTML projects keep their HTML save profile when opened in a new tab. Fullscreen editing requests Keyboard Lock where the browser permits it; the status distinguishes active, denied and unsupported capture. File-menu controls remain available when reserved keys cannot be captured.

A self-contained v_ase HTML project with a static preview and offline 3D interaction

Work With An AI Agent

You and an external agent edit the same live document. Connect MCP · Scene workflow · CLI compatibility

ChatGPT Chat setup · personal connection.

Human and external AI agent working in one live v_ase document

python -m pip install "v_ase-gui[mcp]"
v_ase mcp

60-run comparison: MCP completed 30/30 strict targets; GUI completed 24/30. Images, token usage and success criteria

Cu₈O₄ extension: both completed 10/10; MCP used 90.9% fewer median tokens. Images and methods

A natural-language request passing through an external AI Agent into the same live revisioned v_ase GUI

Exact atom edits from a natural-language request. Agent workflow · Bundled Skill

Natural-language pyridinic N3 graphene edit in the shared GUI

Edit Structures

Select atoms, then use G to move, R to rotate and S to scale coordinates. Editing guide · Controls

Build From Scratch

Define a cell and distribute atoms; refine overlaps with repulsion. Atomic distributions · ASE crystal builder

Building an amorphous structure from an empty v_ase document

Add Atoms

Set composition, density, placement and allowed regions. Insertion workflow

Oxygen distributed through a bulk-like Cu(111) insertion region

Add Molecules

Place rigid molecules around an existing structure. Molecular insertion

Rigid water molecules placed around edge- and basal-hydroxylated graphene-oxide layers

Rotate Selected Atoms

Rotate around an active atom, center of mass or explicit pivot. Pivot controls

Ferrocene pivot rotation

Build a phosphorene twist through successive selections and rotations. Worked examples

Cumulative phosphorene manipulation

Periodic Cells And Interfaces

Commensurate Cells

Find compatible 2D cells within declared strain and search limits. Same-lattice matching

Graphene hBN commensurate rotation

Match separate host and guest lattices. Host/guest workflow

Graphene and MoS2 host/guest common-cell search with a live angle plane

Rigid Translation

Map registry or relax a selected rigid component. Registry maps · Rigid relaxation

Periodic planar translation scan with current and optimum translations

Rigid planar translation trials without a precomputed colorscale map

Analyze Structures And Fields

Ordered Geometry

Click 2, 3 or 4 atoms deliberately in order for distance, angle or torsion. Marquee, label and Select all selections show a count without incidental geometry. Measurements

Property-based atom size

The Atom appearance controls include a global-size slider with a numeric input and an independent per-atom property radius mapping. Select an available numeric field, input range, minimum/maximum size multipliers and exponent. Enabling the mapping first reveals the field picker; it does not apply a placeholder property. Custom and charge presets fit the displayed frame's finite values, including signed data and the frozen atom scope. The mapping multiplies existing label and selected-atom sizing; a zero factor hides the glyph, not its scientific atom or bonds. Current and trajectory fits lock their resulting limits until fitted again. Field, scope, fit and export details.

Ordered distance angle and torsion measurement

Trajectories And Displacement

Scrub frames and inspect displacement against a reference. Trajectory analysis

Trajectory displacement analysis

Map Per-Atom Data

Color atoms by stored properties and display force vectors. Colorscales · Forces

Trajectory-wide force-magnitude colorscale with locked limits and matching Cartesian force vectors

Volumetric Fields

Inspect charge, potential and orbital grids as isosurfaces or planar sections. Isosurfaces · Planes · Combine fields

Signed isosurface threshold moving across a fixed volumetric distribution

Interactive hkl scalar-field plane clipped to the displayed cell

Radial And Pair-distribution Functions

Plot periodic RDFs or finite pair distributions with the appropriate normalization. RDF guide

Pairwise amorphous Cu-Zr RDF curves approaching the bulk limit

Constraints And Relaxation

Constrain physical motion using ASE constraints. Constraint guide

FixedLine

Restrict motion to a line. Details

FixedLine movement

FixedPlane And FixScaled

Restrict motion in Cartesian or fractional directions. FixedPlane · FixScaled

FixedPlane movement and guide plane

Hookean

Apply spring-like restraints. Details

Hookean constraint

Hookean motion

Relaxation

Reduce overlaps or optimize with a configured calculator. Repulsion · Run relaxation

Repulsive relaxation trajectory

Coordination Polyhedra

Show coordination faces, ligand atoms and connectors in 2D/3D, with per-group color and opacity. Polyhedra guide

IrO2 coordination polyhedra with independent colors and face opacity

Style Atoms, Bonds, And Rendering

Control colors, radii and visibility by label or atom index. Appearance

View-mode label and appearance editing on Cu5O4

Choose Standard, Metal, Rubber or flat 2D rendering. Materials and rendering

Standard Metal and Rubber atom materials

Set bond topology and appearance by pair or exact atom indices. Bond controls

Pairwise Cu O bonds in a Cu2O(111) film on Cu(111)

Export And Save

Images and video · Render Area · Blender / OBJ / Rhino · Projects and presets

Python And Remote Systems

from ase.build import molecule
from v_ase import view

view(molecule("H2O"))

Python API · Jupyter · SSH / remote files

License And Citation

AGPL-3.0-or-later · Three.js MIT license · Cite v_ase

Release files for v-ase-gui 0.4.1

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 0.4.1
File	Size	Uploaded
v_ase_gui-0.4.1.tar.gz	32.3 MB	Sep 22, 2026	Details

Built distribution (wheel)

Table of built distributions (wheels) for v-ase-gui 0.4.1
File	Interpreter	ABI	Platform	Reset
v_ase_gui-0.4.1-py3-none-any.whl 6.6 MB Sep 22, 2026	Python 3	none	any	Details

Total release size: 38.8 MB

Release files / v_ase_gui-0.4.1.tar.gz

Download URL	v_ase_gui-0.4.1.tar.gz
Size	32.3 MB
Tags	Source
SHA-256 checksum How to use checksums	`c1b5ed1af1c26de0de517058e9f1501b3406f05e2fedf50e9f4950c92855f9df`
BLAKE2b-256 checksum How to use checksums	`d2b375523d1142a280dcfdb0b5085485b55e29628ffcabd9931f03bf2b3d462d`
Upload date	Sep 22, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/6.2.0 CPython/3.11.0`

Release files / v_ase_gui-0.4.1-py3-none-any.whl

Download URL	v_ase_gui-0.4.1-py3-none-any.whl
Size	6.6 MB
Tags	Python 3
SHA-256 checksum How to use checksums	`7c6c7c8301f3d537f8696338627ceeea0ac429b56b6efcaae772e41d61b7f2ba`
BLAKE2b-256 checksum How to use checksums	`47908090a54471a9e10ac6acaec7919f9fa29f18fbd2d6906933f49831fbdf72`
Upload date	Sep 22, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/6.2.0 CPython/3.11.0`