Computational Supramolecular Materials Discovery
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- Imperial College London
- https://jelfs-group.org
- k.jelfs@imperial.ac.uk
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pywindow
pywindow PublicForked from marcinmiklitz/pywindow
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
stk PublicForked from lukasturcani/stk
Mirror of lukasturcani/stk - please file issues / fork / star that repo.
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chem_tools
chem_tools PublicForked from lukasturcani/chem_tools
A collection of tools for dealing with molecules.
Python
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Repositories
- pywindow Public Forked from marcinmiklitz/pywindow
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.
- stk Public Forked from lukasturcani/stk
Mirror of lukasturcani/stk - please file issues / fork / star that repo.
- CG_cages Public Forked from ewolpert1/CG_cages
Repository containing code to simulate the packing of cages
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Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder
- 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
- SMORES Public Forked from austin-mroz/SMORES
Calculation of electric-field-based steric (Sterimol) parameters.
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