A Kolmogorov-Arnold Surrogate Model for Chemical Equilibria: Application to Solid Solutions

This repository contains the datasets used to train the Kolmogorov-Arnold network surrogate models and their generation scripts. Three chemical systems are provided: (i)_mech_mix: pure mechanical mixture (ii)_SS : two-component (Ba,Ra)SO4 solid solution model (iii)_SS_Sr: three-component (Sr,Ba,Ra)SO4 solid solution model The environment.yaml file provides the conda environment. The GEMS folder provides the GEM-Selektor input files for each chemical system, as well as the Python scripts that create the datasets. The resulting NumPy arrays are stored in Datasets.