poreprober v0.1.0

poreprober

Getting basic structural descriptors for porous materials.

The current version implements the overlapping spheres (OSA) approach, using atomic radii from the universal force field (UFF).

The calculated descriptors are defined as follows:

The porosity we return is the fraction between the void volume and the total volume

with the total volume given by the cell vectors

and the void volume as

where the occupied volume is given as the sum of the radii of the atoms, substracting overlaps between the atoms and periodic boundary conditions (PBC)

Installation

$ npm i poreprober

Usage

import PoreMat from 'poreprober';

let mof = PoreMat(<ciffile>);

const density = mof.density;
const volume = mof.volume;
const porosity = mof.porosity;

API Documentation

License

MIT