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@JelfsMaterialsGroup

Computational Supramolecular Materials Discovery

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  1. stko stko Public

    A collection of molecular optimisers and property calculators for use with stk.

    Python 23 8

  2. pywindow 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.

    Python 12 3

  3. stk stk Public

    Forked from lukasturcani/stk

    Mirror of lukasturcani/stk - please file issues / fork / star that repo.

    Python 8 1

  4. PLUMED_files PLUMED_files Public

    Plumed files for the repository nest

    1

  5. chem_tools chem_tools Public

    Forked from lukasturcani/chem_tools

    A collection of tools for dealing with molecules.

    Python

  6. Scripts Scripts Public

    Collection of scripts and tools for cages

Repositories

Showing 10 of 19 repositories
  • stko Public

    A collection of molecular optimisers and property calculators for use with stk.

    JelfsMaterialsGroup/stko’s past year of commit activity
    Python 23 MIT 8 18 (1 issue needs help) 1 Updated Dec 18, 2024
  • webBO Public Forked from austin-mroz/webBO
    JelfsMaterialsGroup/webBO’s past year of commit activity
    HTML 0 MIT 5 0 0 Updated Aug 27, 2024
  • CG_cages Public Forked from ewolpert1/CG_cages

    Repository containing code to simulate the packing of cages

    JelfsMaterialsGroup/CG_cages’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Apr 25, 2024
  • 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
    Python 0 MIT 1 0 0 Updated Mar 6, 2024
  • cagey Public Forked from GreenawayLab/cagey
    JelfsMaterialsGroup/cagey’s past year of commit activity
    Python 0 3 0 0 Updated Feb 28, 2024
  • 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
    Python 0 2 0 0 Updated Jan 18, 2024
  • SMORES Public Forked from austin-mroz/SMORES

    Calculation of electric-field-based steric (Sterimol) parameters.

    JelfsMaterialsGroup/SMORES’s past year of commit activity
    Python 0 MIT 1 0 0 Updated Sep 14, 2023
  • nhelicenes Public Forked from ewolpert1/nhelicenes
    JelfsMaterialsGroup/nhelicenes’s past year of commit activity
    0 1 0 0 Updated Aug 14, 2023
  • 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
    Python 0 MIT 1 0 0 Updated Dec 9, 2022
  • stk Public Forked from lukasturcani/stk

    Mirror of lukasturcani/stk - please file issues / fork / star that repo.

    JelfsMaterialsGroup/stk’s past year of commit activity
    Python 8 MIT 48 0 0 Updated Nov 16, 2022
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