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@snurr-group

Snurr Research Group

We are researching how nanoporous materials can (help to) save the world.

Popular repositories

  1. mofid mofid Public

    A system for rapid identification and analysis of metal-organic frameworks

    C++ 37 21

  2. pacmof pacmof Public

    Forked from arung-northwestern/pacmof

    PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic frameworks.

    Python 12 3

  3. web-mofid web-mofid Public

    Hosting the MOFid website -- update via `make github-web` in https://github.com/snurr-group/mofid

    JavaScript 6 1

  4. 2D-energy-histogram 2D-energy-histogram Public

    R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity

    C++ 5 1

  5. mof_screen mof_screen Public

    Forked from Andrew-S-Rosen/mof_screen

    High-throughput DFT of MOFs using ASE/VASP

    Python 3 2

  6. mofdb mofdb Public

    Chemoinformatics database for Metal Oraganic Frameworks ~5Millions rows. Comprehensive API and database format.

    Ruby 3 2

Repositories

Showing 10 of 23 repositories
  • mofid Public

    A system for rapid identification and analysis of metal-organic frameworks

    C++ 37 GPL-2.0 21 8 0 Updated Mar 14, 2024
  • mofdb Public

    Chemoinformatics database for Metal Oraganic Frameworks ~5Millions rows. Comprehensive API and database format.

    Ruby 3 2 0 0 Updated Mar 4, 2024
  • pacmof Public Forked from arung-northwestern/pacmof

    PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic frameworks.

    Python 12 BSD-3-Clause 7 0 0 Updated Feb 21, 2024
  • 2D-energy-histogram Public

    R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity

    C++ 5 1 0 0 Updated Jun 5, 2023
  • Xylene-Screen-MOFs Public

    Script that takes in text restart file using three-site model xylene and converts it to text restart file of full model xylene

    C 2 0 0 0 Updated Mar 13, 2023
  • mofdb-x-archive Public

    Archive of all changes to mofdb. Useful if trying to reproduce another researcher's results.

    1 1 0 0 Updated Dec 3, 2022
  • GCMC-Gelman-Rubin-Wrapper Public

    A wrapper that runs GCMC simulation using RASPA, and calculates the Gelman-Rubin convergence factor after the simulation is done and restart the simulation if needed.

    Python 2 0 0 0 Updated Jan 7, 2022
  • Jupyter Notebook 0 MIT 1 0 0 Updated Nov 26, 2021
  • Reduced-hMOF-database Public

    51,163 unique hypothetical MOFs with genetic information (i.e. building block information) attached to them

    1 3 0 0 Updated Nov 14, 2021
  • Music-code Public

    Code for the Molecular Simulation Code (Music)

    Fortran 1 0 0 0 Updated Oct 13, 2021

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