Computational Supramolecular Materials Discovery
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- Imperial College London
- http://jelfs-group.org
- k.jelfs@imperial.ac.uk
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pywindow
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pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.
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stk
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Mirror of lukasturcani/stk - please file issues / fork / star that repo.
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chem_tools
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A collection of tools for dealing with molecules.
Python
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Repositories
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Repository containing code to simulate the packing of cages
JelfsMaterialsGroup/CG_cages’s past year of commit activity - Cage-VAE Public Forked from JiajunZhou96/Cage-VAE
Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder
JelfsMaterialsGroup/Cage-VAE’s past year of commit activity - Streamlining-Automated-Discovery-POCs Public Forked from GreenawayLab/Streamlining-Automated-Discovery-POCs
Associated code for data curation and characterisation for Streamlining the Automated Discovery of Porous Organic Cages
JelfsMaterialsGroup/Streamlining-Automated-Discovery-POCs’s past year of commit activity - SMORES Public Forked from austin-mroz/SMORES
Calculation of electric-field-based steric (Sterimol) parameters.
JelfsMaterialsGroup/SMORES’s past year of commit activity - cg-2d-cofs Public Forked from andrewtarzia/cg-2d-cofs
Scripts to convert and analyse CIFs to stk molecules
JelfsMaterialsGroup/cg-2d-cofs’s past year of commit activity
