zeolites

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

A python package to deconstruct MOFs, COFs or Cages into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units

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

Wrapper around the mofDB api for easy python use

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

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.

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

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

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

Repository for the paper "IntelliPore: A Foundation Model for Gas Adsorption in Porous Materials".

A comprehensive framework of AIMD simulations and Rietveld refinement data explaining the 3.2-fold enhancement of CO2 adsorption in humid Cs-RHO zeolites.

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

Python GUI for adsorption isotherms fitting, excess-to-absolute conversion, and IAST mixture calculations.

Nanomaterials