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    • gRASPA

      Public
      GPU Monte Carlo Simulation Code with a taste of RASPA
      C++
      MIT License
      63810Updated Dec 12, 2024Dec 12, 2024
    • mofid

      Public
      A system for rapid identification and analysis of metal-organic frameworks
      C++
      GNU General Public License v2.0
      244790Updated Dec 5, 2024Dec 5, 2024
    • pacmof2

      Public
      Python
      MIT License
      0300Updated Oct 4, 2024Oct 4, 2024
    • mofdb

      Public
      Chemoinformatics database for Metal Oraganic Frameworks ~5Millions rows. Comprehensive API and database format.
      Ruby
      2400Updated 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
      71400Updated Feb 21, 2024Feb 21, 2024
    • mofga

      Public
      Python
      MIT License
      0000Updated Jun 14, 2023Jun 14, 2023
    • R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity
      C++
      1800Updated Jun 5, 2023Jun 5, 2023
    • Script that takes in text restart file using three-site model xylene and converts it to text restart file of full model xylene
      C
      0200Updated Mar 13, 2023Mar 13, 2023
    • Archive of all changes to mofdb. Useful if trying to reproduce another researcher's results.
      1100Updated Dec 3, 2022Dec 3, 2022
    • 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
      0200Updated Jan 7, 2022Jan 7, 2022
    • 3FLEX-FIT

      Public
      Jupyter Notebook
      MIT License
      1000Updated Nov 26, 2021Nov 26, 2021
    • 51,163 unique hypothetical MOFs with genetic information (i.e. building block information) attached to them
      3200Updated Nov 14, 2021Nov 14, 2021
    • Code for the Molecular Simulation Code (Music)
      Fortran
      Other
      0300Updated 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
      1700Updated Sep 1, 2021Sep 1, 2021
    • 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
      0100Updated Jul 21, 2021Jul 21, 2021
    • R code that performs Machine Learning using histograms generated from energy grids calculated by RASPA.
      R
      2210Updated Jun 30, 2021Jun 30, 2021
    • PSA

      Public
      PSA simulation code
      MATLAB
      MIT License
      8100Updated Jun 22, 2020Jun 22, 2020
    • cgcnn

      Public
      Crystal graph convolutional neural networks for predicting material properties.
      Python
      MIT License
      314100Updated May 24, 2020May 24, 2020
    • Python
      1000Updated 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
      2300Updated Apr 21, 2020Apr 21, 2020
    • Generates decent initial structures of (big) adsorbate molecules on MOFs for DFT
      Python
      MIT License
      4000Updated Mar 18, 2020Mar 18, 2020
    • MOFsite

      Public
      JavaScript
      Other
      0100Updated Dec 8, 2019Dec 8, 2019
    • Python code to initialize adsorbates on MOFs
      Python
      MIT License
      5000Updated Jan 3, 2019Jan 3, 2019
    • High-throughput DFT of MOFs using ASE/VASP
      Python
      MIT License
      11300Updated Dec 29, 2018Dec 29, 2018
    • MoS2 Phase Diagrams to accompany J. Phys. Chem. C article
      Python
      MIT License
      2000Updated Jul 3, 2018Jul 3, 2018
    • Python
      GNU Lesser General Public License v3.0
      9100Updated Jun 29, 2017Jun 29, 2017