Units and Physical Quantities

This page describes the units of measurement used throughout ChemReporter. All units are handled by ASE (Atomic Simulation Environment) and remain consistent across the entire processing pipeline, from raw source datasets to the final exported HDF5 files.

Standard Units

ChemReporter uses the following standard unit for each physical quantity:

Energy

  • Electronvolt (eV) — used in ASE database files and throughout the codebase for all energy values.

Distance

  • Ångström (Å) — used for atomic positions and distances.

Force

  • eV/Å — used to compute net_force_norm and max_force_norm.

Molecular Weight

  • g/mol (atomic mass units) — computed from the atomic masses in the ASE Atoms object.

Dipole Moment

  • Debye — used to express the magnitude of the dipole moment.

Unit Conversions

ChemReporter relies on the unit conversion constants provided by ASE, so all physical quantities are automatically handled in the standard units listed above. For more details, see the ASE Units Documentation.