Getting Started with Atoma

Atoma is an interactive 3D quantum, atomistic, molecular mechanics, and crystal lattice CAD studio developed by Aerovex. It is engineered entirely in safe Rust (#![deny(unsafe_code)]) and provides both headless command-line solvers and interactive 3D visualization.

Core Capabilities

• 14 Bravais Crystal Lattices: Generate primitive, body-centered, and face-centered crystal unit cells across cubic, tetragonal, orthorhombic, hexagonal, rhombohedral, monoclinic, and triclinic systems.
• Molecular Mechanics: Classical force field potential evaluation with bond stretching, angle bending, Lennard-Jones van der Waals, and Coulomb electrostatics.
• Geometry Optimization: Headless and interactive steepest-descent relaxation driving molecular conformations to local energy minima.
• Kohn-Sham DFT Solver: Self-Consistent Field (SCF) electronic structure calculations with STO-3G minimal basis sets, Slater exchange, and Vosko-Wilk-Nusair correlation.
• Interactive 3D Viewport: Real-time rendering with orbital camera controls, CPK element color standards, and occlusion-accurate bond rendering.

Quick CLI Verification

Verify your Atoma installation and inspect the built-in water molecule:

atoma info water
atoma energy water
atoma relax water
atoma audit