general-property-units

What problem does it solve?

This Skill resolves confusion and errors caused by inconsistent units for energy, forces, and stress when mixing MLIP predictions, DFT outputs, and simulation tooling.

Core Features & Use Cases

• Authoritative ASE-standard conventions: Defines the project’s standard units for energy, forces, and stress (including Voigt ordering) to prevent silent mismatches.
• MLIP and trainer-specific conversion rules: Documents how inference and training labels map across MACE, CHGNet, UMA, and MatGL, including the special MatGL stress conversion path.
• DFT output normalization (e.g., VASP): Covers unit and sign conventions for VASP stress so downstream comparisons are physically consistent.
• Conversion factor quick reference: Provides commonly needed conversion constants and reminders for safe reporting (e.g., MAE units).

Quick Start

Use the general-property-units Skill to verify that any energy, force, or stress values you exchange between ASE, MLIP wrappers, training datasets, and VASP/DFT outputs are expressed in the correct units and with the correct sign conventions.