Corresponding dataset and tools for the AdsorbML manuscript.

A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an inhomogeneous one-component hard-sphere or truncated Lennard-J…

Python code for the linear inverse problem

Neural functional theory for inhomogeneous fluids - Tutorial

Simulation data, analysis notebook, and codes to reproduce our work

machine learning method for approximating free energy functional under classical density functional theory framework

Script to solve 3D-VIS fit of the paper: 3D Nanostructure Prediction of Porous Carbons Via Gas Adsorption

A collection of algorithms for analyzing nanoporous materials.

Grand Canonical Monte Carlo (GCMC) simulations for adsorption isotherms

Related Code for Machine Learning prediction of Free Energy of hydrogen adsorption in Nitrogen-Doped Graphene with Single atom Catalysts

A model based on DNN and CNN neural networks for predicting the Gibbs energy minimum and accelerating the exploratory analysis step in alloy creation

Coding projects developed during my doctoral studies