Workflows

Task-focused guides for inspecting, editing, analyzing, styling, and exporting atomistic data. Each page states the scientific assumptions and the state that should be verified before saving a result.

• Data input and documents
• Visualization and styling
• Editing structures
• Build atomic and molecular distributions
• Constraints and relaxation
• Trajectories and analysis
• Radial and finite pair distributions
• Volumetric fields
• Periodic cells and interfaces
• Projects, rendering, and export
• Worked examples

Find a feature

Task	Guide	What to verify
Move, rotate, or constrain coordinates	Editing, constraints	Selected atoms and final ASE positions
Generate atoms or solvent	Distributions	Density, composition, periodic contacts, host preservation
Match two lattices	Periodic interfaces	Integer matrices, strain target, area, atom count
Inspect pair statistics	RDF	PBC, normalization, frame, cutoff
Process a scalar grid	Volumetric fields	Units, precision, integral, sampling geometry
Color atoms or inspect a trajectory	Visualization, trajectories	Property source and frame/range
Save, render, or share	Projects and exports	Physical structure versus saved view

Each guide separates GUI steps, scientific interpretation, and automation examples. JSON examples are API request bodies, not Python code; replace example IDs and revisions with current values from describe before submitting them.