GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

A framework for processing adsorption data and isotherm fitting

GPU Monte Carlo Simulation Code with a taste of RASPA

A machine learning model based on gradient boosting decision tree for predicting heavy metal adsorption in soil.

Input script for Monte Carlo (GCMC) simulations

BET surface area analysis from adsorption data

An Active learning algorithm for multi-component adsorption prediction in MOF

Fluid dynamics for chemical applications

Fit temperature-dependent isotherms to equilibrium data.

Automatically applies betsi criteria to a group of isotherms, and doesn't give up!

Collect adsorption isotherm data from the NIST/ARPA-E Database

HTA磁吸多窗口模板

for adsorption related research

A collection of Python code used for carbon dioxide adsorption analysis

Model hydrogen adsorption on the surface of nanostructures based on the “Random rain” algorithm

R package for processing isotherm experiment data & predicting sorption processes using empirical models.

TPD and prefactor BE functions and library

Tools for generating parameters for helium on uniaxially strained graphene simulations using quantum Monte Carlo software hosted at https://code.delmaestro.org and plots of the helium graphene interaction.

Sequential design of adsorption simulation for small molecule adsorption in a MOF