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

An ecosystem for digital reticular chemistry

GPU Monte Carlo Simulation Code with a taste of RASPA

Python code for the paper Bayesian Optimization of Nanoporous Materials.

Split a MOF into its building blocks.

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

zeo++ fork of the LSMO

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.

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

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

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

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

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

This GitHub repository contains additional information supporting published manuscripts

Files for molecular dynamics simulation of MFM-300 metal-organic frameworks.

his team-based project was my dissertation project during my tenure as a postgraduate student at the University of Nottingham. Using the foundation laid by computation chemistry screening methods, this project attempted to use machine learning to identify useful MOF structures from a much larger dataset without the need for any lab work.

Python package for parallel calculation of energy voxels.

Python package for deep learning on molecular point clouds.

A 3D ConvNet for Reticular Chemistry.