GPU Monte Carlo Simulation Code with a taste of RASPA

A system for rapid identification and analysis of metal-organic frameworks

An ecosystem for digital reticular chemistry

For the conversion of crystal systems (as cifs) to LAMMPS inputs

Python code for the paper Bayesian Optimization of Nanoporous Materials.

A workflow to create computation-ready metal-organic framework database.

Split a MOF into its building blocks.

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

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

A genetic algorithm for powder refinement focused on matching peak positions and unit cell parameters.

MOFGalaxyNet aims to create a social network for Metal-Organic Frameworks (MOFs) and predict their properties using Graph Convolutional Networks (GCN). It fosters collaboration and exploration in the field of MOFs through social network analysis and machine learning.

All วัยรุ่นอเมริกา Team's works at Thailand Machine Learning for Chemistry Competition (TMLCC) | 6th place on Final Phase's Leaderboard

MicMec, the first implementation of the micromechanical model, ever.

This GitHub repository contains additional information supporting published manuscripts

Files for molecular dynamics simulation of ZIF-8 metal-organic framework with embeded guest molecules.

Python package for deep learning on molecular point clouds.

The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks

Python package for parallel calculation of energy voxels.