@atomistics/caffeine
Atomic positions and numbers of the caffeine molecule.
Install
npm i --save @atomistics/caffeine
API
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. |