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
A workflow to create computation-ready metal-organic framework database.
A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials
For the conversion of crystal systems (as cifs) to LAMMPS inputs
Split a MOF into its building blocks.
A python package to deconstruct MOFs, COFs or Cages into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
Python code for the paper Bayesian Optimization of Nanoporous 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
Files for molecular dynamics simulation of ZIF-8 metal-organic framework with embeded guest molecules.
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.
Python package for parallel calculation of energy voxels.
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.
The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks
Python package for deep learning on porous materials and beyond.
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