CLI Reference

Atoma provides a high-throughput, headless command-line interface via the unified atoma binary.

Available Subcommands

Subcommand	Description	Example
`gui`	Launches the GPU-accelerated 3D desktop visual studio	`atoma gui`
`info <target>`	Inspects molecular structure, formula, mass, and bounding box	`atoma info water`
`energy <target>`	Evaluates molecular mechanics potential energy breakdown	`atoma energy benzene`
`relax <target>`	Runs steepest-descent geometry optimization headlessly	`atoma relax water --max-steps 500`
`dft`	Solves Kohn-Sham electronic structures headlessly	`atoma dft --preset dihydrogen`
`audit`	Runs the comprehensive 30-point physics audit suite	`atoma audit`
`--dev-status`	Prints development installation and desktop environment status	`atoma --dev-status`

All subcommands support built-in chemical presets:

Or file paths pointing to standard .xyz Cartesian coordinate files.