kups.core.constants ¶

Physical constants and unit conversions for molecular simulations.

This module provides fundamental physical constants and unit conversion factors commonly used in molecular dynamics and quantum chemistry simulations. All constants are sourced from ASE (Atomic Simulation Environment) for consistency.

The default unit system uses:

• Length: Angstrom (Å)
• Energy: electron volt (eV)
• Mass: atomic mass unit (amu)
• Time: derived from the above units

Common conversions:

• 1 eV = 1 (energy unit)
• 1 Å = 1 (length unit)
• Temperature in Kelvin × BOLTZMANN_CONSTANT = energy in eV