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awesome-adsorption

Awesome list of open source tools that can help simulate, treat understand or disseminate adsorption data.

clipdigest

colorjeopardy

Dash app that allows to pick colors.

cp2k

Quantum chemistry and solid state physics software package

dash-sample-apps

Open-source demos hosted on Dash Gallery

dash_ngl

customized dash NGL viewer

ga

Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space

hw_latex_thesis_template

Thesis LaTex template base on the submission guidelines of Heriot-Watt University

medium-posts

Code from some of the posts I published at https://medium.com/@xoelop

mofdscribe-1

An ecosystem for digital reticular chemistry

moftransformer

Universal Transfer Learning in MOF

nanopore-adsorption-experiment

Uses the RASPA software package to simulate adsorption isotherms on nanoporous materials.

panache

Physics-based neural network framework for adsorption and chromatography emulation

porous-material-ai-gym

open data sets for machine learning pertaining to porous materials

project-based-learning

Curated list of project-based tutorials

pz-cesar1-thermo-model

This is a model developed on Aspen Plus to predict the dissolution thermodynamics of CO2 into piperazine, AMP, and their blend (CESAR1). It is validated to a wide range of temperatures and CO2 pressures.

rccscomptoolkit