Files for molecular dynamics simulation of ZIF-8 metal-organic framework with embeded guest molecules.
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Updated
Jan 14, 2019 - Python
Files for molecular dynamics simulation of ZIF-8 metal-organic framework with embeded guest molecules.
A genetic algorithm for powder refinement focused on matching peak positions and unit cell parameters.
The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks
For the conversion of crystal systems (as cifs) to LAMMPS inputs
zeo++ fork of the LSMO
Split a MOF into its building blocks.
Python code for the paper Bayesian Optimization of Nanoporous Materials.
This GitHub repository contains additional information supporting published manuscripts
MicMec, the first implementation of the micromechanical model, ever.
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.
Files for molecular dynamics simulation of MFM-300 metal-organic frameworks.
All วัยรุ่นอเมริกา Team's works at Thailand Machine Learning for Chemistry Competition (TMLCC) | 6th place on Final Phase's Leaderboard
A 3D ConvNet for Reticular Chemistry.
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.
Python package for parallel calculation of energy voxels.
A system for rapid identification and analysis of metal-organic frameworks
An ecosystem for digital reticular chemistry
Python package for deep learning on molecular point clouds.
GPU Monte Carlo Simulation Code with a taste of RASPA
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