Demonstration of Isosteric Heat of Adsorption Calculation using AIFs and pyGAPs

This repository provides example datasets and Jupyter Notebooks for calculating the <b>isosteric heat (enthalpy) of adsorption</b>. The data corresponds to carbon dioxide (CO2) adsorption on the metal-organic framework CALF-20 at six different temperatures ranging from 253 K to 373 K.The calculation is performed using the Clausius-Clapeyron method as implemented in the <code><strong>pyGAPS</strong></code> Python library for adsorption science. The raw data is provided in the <b>Adsorption Information File (AIF)</b> format, a standard based on the Crystallographic Information File (CIF) format.Two distinct workflows are demonstrated, reflecting common data organization practices:Processing multiple, individual AIF files, where each file contains one isotherm for a specific temperature.Processing a single, consolidated AIF file that contains all isotherm data organized into separate data blocks.These examples serve as a practical guide for researchers looking to use AIFs and analysing experimental data using <code>pyGAPS</code>.