Skip to content

@snurr-group Snurr Research Group

Change the repository type filter

All

    Repositories list

    26 repositories

    • gRASPA

      Public
      GPU Monte Carlo Simulation Code with a taste of RASPA
      cppgpumonte-carlocudaadsorptionsyclmetal-organic-frameworksporous-materialsclassical-simulationmachine-learning-potential
      C++
      •
      MIT License
      •5•22•2•0•Updated Nov 6, 2024Nov 6, 2024

    • pacmof2

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 4, 2024Oct 4, 2024

    • mofid

      Public
      A system for rapid identification and analysis of metal-organic frameworks
      cheminformaticsmetal-organic-frameworksmofs
      C++
      •
      GNU General Public License v2.0
      •24•46•9•0•Updated Aug 29, 2024Aug 29, 2024

    • mofdb

      Public
      Chemoinformatics database for Metal Oraganic Frameworks ~5Millions rows. Comprehensive API and database format.
      Ruby
      •2•3•0•0•Updated Mar 4, 2024Mar 4, 2024

    • pacmof

      Public
      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
      •
      BSD 3-Clause "New" or "Revised" License
      •7•13•0•0•Updated Feb 21, 2024Feb 21, 2024

    • mofga

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 14, 2023Jun 14, 2023

    • 2D-energy-histogram

      Public
      R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity
      C++
      •1•7•0•0•Updated Jun 5, 2023Jun 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
      •0•2•0•0•Updated Mar 13, 2023Mar 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, 2022Dec 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
      •0•2•0•0•Updated Jan 7, 2022Jan 7, 2022

    • 3FLEX-FIT

      Public
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Nov 26, 2021Nov 26, 2021

    • Reduced-hMOF-database

      Public
      51,163 unique hypothetical MOFs with genetic information (i.e. building block information) attached to them
      3•2•0•0•Updated Nov 14, 2021Nov 14, 2021

    • Music-code

      Public
      Code for the Molecular Simulation Code (Music)
      Fortran
      •
      Other
      •0•3•0•0•Updated Oct 13, 2021Oct 13, 2021

    • web-mofid

      Public
      Hosting the MOFid website -- update via `make github-web` in https://github.com/snurr-group/mofid
      JavaScript
      •1•7•0•0•Updated Sep 1, 2021Sep 1, 2021

    • tobacco_mofs_mc_0_node

      Public
      In tobacco 1.0 database, the structures generated with mc_0 node have two hydrogen atoms not deleted. Here are the cifs with these hydrogen atoms removed.
      Python
      •0•1•0•0•Updated Jul 21, 2021Jul 21, 2021

    • energygrid

      Public
      R code that performs Machine Learning using histograms generated from energy grids calculated by RASPA.
      R
      •2•2•1•0•Updated Jun 30, 2021Jun 30, 2021

    • PSA

      Public
      PSA simulation code
      MATLAB
      •
      MIT License
      •8•1•0•0•Updated Jun 22, 2020Jun 22, 2020

    • cgcnn

      Public
      Crystal graph convolutional neural networks for predicting material properties.
      Python
      •
      MIT License
      •312•1•0•0•Updated May 24, 2020May 24, 2020

    • Energy_grid_Tensorflow

      Public
      Python
      •1•0•0•0•Updated Apr 29, 2020Apr 29, 2020

    • pyIsoP

      Public
      A fast and accurate semi-analytic method for predicting small molecule adsorption in nanoporous materials ideally suited for high-throughput screening applications. Courtesy of R. Q. Snurr research group, Northwestern Univerisity.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•3•0•0•Updated Apr 21, 2020Apr 21, 2020

    • mof-big-adsorbate-initializer

      Public
      Generates decent initial structures of (big) adsorbate molecules on MOFs for DFT
      Python
      •
      MIT License
      •4•0•0•0•Updated Mar 18, 2020Mar 18, 2020

    • MOFsite

      Public
      JavaScript
      •
      Other
      •0•1•0•0•Updated Dec 8, 2019Dec 8, 2019

    • mof-adsorbate-initializer

      Public
      Python code to initialize adsorbates on MOFs
      Python
      •
      MIT License
      •5•0•0•0•Updated Jan 3, 2019Jan 3, 2019

    • mof_screen

      Public
      High-throughput DFT of MOFs using ASE/VASP
      Python
      •
      MIT License
      •11•3•0•0•Updated Dec 29, 2018Dec 29, 2018

    • mos2_phase_diagram

      Public
      MoS2 Phase Diagrams to accompany J. Phys. Chem. C article
      Python
      •
      MIT License
      •2•0•0•0•Updated Jul 3, 2018Jul 3, 2018

    • tobacco_1.0

      Public
      Python
      •
      GNU Lesser General Public License v3.0
      •9•1•0•0•Updated Jun 29, 2017Jun 29, 2017