elements
Symbols and masses for the chemical elements.
This module provides mappings from atomic number to atomic mass and symbol. These dicts were seeded from running the below script using OpenMM 7.7.
It’s not completely clear where OpenMM sourced these values from [1] but they are generally consistent with recent IUPAC values [2].
import openmm.app
masses = {
atomic_number: openmm.app.element.Element.getByAtomicNumber(
atomic_number
).mass._value
for atomic_number in range(1, 117)
}
symbols = {
atomic_number: openmm.app.element.Element.getByAtomicNumber(atomic_number).symbol
for atomic_number in range(1, 117)
}
Module Attributes