A Python package for performing pore network modeling of porous media

A set of tools for characterizing and analyzing 3D images of porous materials

GPU Monte Carlo Simulation Code with a taste of RASPA

An ecosystem for digital reticular chemistry

Tutorial repository of introduction to porous materials using MATLAB

A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials

pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.

A python package that takes XCT images of porous materials and generates representative digital twin micromodels

cavity shape and size mapping by growing a guest inside a host

Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder

Acoustic design exploration and material property identification for porous structures

Python package for parallel calculation of energy voxels.

Code and data of the article "Random Auxetic Porous Materials from Parametric Growth Processes"

Streamline adsorption modeling by automatically fitting theoretical adsorption models to empirical isotherm data and by training a machine learning model on adsorption isotherms from the NIST and ARPA-E databases to predict uptake as a function of pressure.

Mirror

Fortran code for the diagenetic model by Ivan L'Heureux 2018 (https://doi.org/10.1155/2018/4968315)

Repository for the publication "Minimal crystallographic descriptors of sorption properties in hypothetical MOFs and role in sequential learning optimization"

A tool for rapid estimation of transport properties of 3D images of porous materials

A 3D ConvNet for Reticular Chemistry.

VPVT method demonstration: A novel bio-inspired porous structure optimally-design method