general-property-units
Installation
SKILL.md
Units Reference for Atomistic Simulations
Goal
Provide a single authoritative reference for units of energy, forces, and stress across all MLIPs, DFT codes, and simulation tools used in this project, including the conversions applied internally.
Project Standard
All internal representations follow the ASE (Atomic Simulation Environment) convention:
| Quantity | Standard Unit | Notes |
|---|---|---|
| Energy | eV | Total energy of the system |
| Energy per atom | eV/atom | Used for MAE reporting and training labels |
| Forces | eV/Å | Negative gradient of energy w.r.t. position |
| Stress | eV/ų | Voigt notation, 6-component (xx, yy, zz, yz, xz, xy) |