@atomistics/caffeine

Atomic positions and numbers of the caffeine molecule.

Install

npm i --save @atomistics/caffeine

const caffeine = require("@atomistics/caffeine");

Returns an object with the atomic positions and numbers of the caffeine molecule.

Name	Type	Description
caffeine.positions	Nx3 ndarray	An Nx3 ndarray containing the atomic positions of the caffeine molecule.
caffeine.numbers	int array	A javascript array of length N containing the atomic numbers of the caffeine molecule.