metal-organic-frameworks
There are 4 repositories under metal-organic-frameworks topic.
snurr-group / mofid
A system for rapid identification and analysis of metal-organic frameworks
Language:C++ 48GPU Monte Carlo Simulation Code with a taste of RASPA
Language:C++ 45kjappelbaum / mofdscribe
An ecosystem for digital reticular chemistry
Language:Python 44aryandeshwal / BO_of_COFs
Python code for the paper Bayesian Optimization of Nanoporous Materials.
Language:Jupyter Notebook 21Split a MOF into its building blocks.
Language:Python 21rytheranderson / cif2lammps
For the conversion of crystal systems (as cifs) to LAMMPS inputs
Language:Python 20lsmo-epfl / zeopp-lsmo
zeo++ fork of the LSMO
Language:C++ 10MehrdadJalali-AI / MOFGalaxyNet
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.
Language:Python 8A genetic algorithm for powder refinement focused on matching peak positions and unit cell parameters.
Language:Python 7- Language:Python 6
jomariya23156 / MOFs_CO2_prediction_TMLCC
All วัยรุ่นอเมริกา Team's works at Thailand Machine Learning for Chemistry Competition (TMLCC) | 6th place on Final Phase's Leaderboard
Language:Jupyter Notebook 5a-anik / zif-8_md
Files for molecular dynamics simulation of ZIF-8 metal-organic framework with embeded guest molecules.
Language:Python 4shellofnuts / VASP-MOF-Input-Files
The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks
Language:Jupyter Notebook 4SvenRogge / supporting-info
This GitHub repository contains additional information supporting published manuscripts
Language:Python 3Files for molecular dynamics simulation of MFM-300 metal-organic frameworks.
Language:Python 2- Language:Python 1
- Language:Python 1
Kshitij022 / MOF-structure-screening-for-Biogas-Purification
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.
Language:Jupyter Notebook 1- Language:Python 0
