A 3D ConvNet for Reticular Chemistry.
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Updated
Feb 21, 2024 - Python
A 3D ConvNet for Reticular Chemistry.
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.
Files for molecular dynamics simulation of MFM-300 metal-organic frameworks.
Python package for deep learning on molecular point clouds.
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 ZIF-8 metal-organic framework with embeded guest molecules.
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.
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.
zeo++ fork of the LSMO
For the conversion of crystal systems (as cifs) to LAMMPS inputs
Split a MOF into its building blocks.
GPU Monte Carlo Simulation Code with a taste of RASPA
Python code for the paper Bayesian Optimization of Nanoporous Materials.
An ecosystem for digital reticular chemistry
A system for rapid identification and analysis of metal-organic frameworks
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