Calculation Artifact Reference

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Calculation folders contain machine-readable results and human-facing views. Prefer the machine-readable artifact as the numerical source of truth.

Artifact	Contains	Inspect with	Validation question
`result.json`	Primary result, convergence, energies, settings-dependent fields	Text/result viewer	Did the operation converge and are requested fields present?
Log output	Runtime stages, warnings, failures	Calculation console	Did the backend report warnings or fallback behavior?
Trajectory	Ordered structures and step data	Trajectory viewer	Is motion continuous and is the final structure sensible?
Structure output	Final or derived coordinates	Viewport	Are formula, cell, constraints, and geometry correct?
CSV/JSON analysis	Derived tables and summaries	Text/table tools	Can every derived value be traced to raw terms?
SVG/Plotly plot	Human-readable visualization	Plot viewer/browser	Are axes, units, labels, and source data recorded?
Cube/grid data	Scalar field on a 3D grid	Cube/isovalue viewer	Are grid, units, field identity, and structure aligned?

Never treat a plot screenshot as the sole numerical record. See Read Energies and Forces and Export Structures and Artifacts.

Calculation folder prefixes

Each operation creates a workspace folder named with a prefix and sequence number:

Prefix	Operation
`SP-<N>-calc`	Single point
`Opt-<N>-calc`	Geometry optimization
`MD-<N>-calc`	Molecular dynamics
`Vib-<N>-calc`	Molecular vibrations
`Phono-<N>-calc`	Crystal phonons
`XRD-<N>-calc`	Powder diffraction
`sTDA-<N>-calc`	Simplified excited-state spectra
`NEB-<N>-calc`	Reaction path
`TS-<N>-calc`	Transition-state workflow
`Dimer-<N>-calc`	Dimer refinement