ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Science 2024)

zeo++ fork of the LSMO

AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling

Code used in the paper "Adsorption of carbon dioxide in non-Löwenstein zeolites".

Wrapper around the mofDB api for easy python use

FOCUS package including DLS-76 and KRIBER for structure determination of zeolites

This repository provides scripts to generate vibrational displacement modes for DIMER transition state (TS) searches in crystalline structures.

This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate the calculations required to determine their properties. To cite this original software publication: https://www.sciencedirect.com/science/article/pii/S2352711021001011

Highly automated workflow for simulating zeolite at DFT level with ABACUS (developing)

A TensorFlow-based machine learning framework for predicting zeolite properties—particularly framework density—using neural networks and composite building unit fingerprints

Python script to scrape and structure zeolite data from the IZA website for materials science and machine learning applications