Snurr Research Group
We are researching how nanoporous materials can (help to) save the world.
Evanston, IL
Pinned Repositories
2D-energy-histogram
R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity
GCMC-Gelman-Rubin-Wrapper
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.
gRASPA
GPU Monte Carlo Simulation Code with a taste of RASPA
mof_screen
High-throughput DFT of MOFs using ASE/VASP
mofdb
Chemoinformatics database for Metal Oraganic Frameworks ~5Millions rows. Comprehensive API and database format.
mofid
A system for rapid identification and analysis of metal-organic frameworks
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.
pyIsoP
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.
web-mofid
Hosting the MOFid website -- update via `make github-web` in https://github.com/snurr-group/mofid
Xylene-Screen-MOFs
Script that takes in text restart file using three-site model xylene and converts it to text restart file of full model xylene
Snurr Research Group's Repositories
snurr-group/mofid
A system for rapid identification and analysis of metal-organic frameworks
snurr-group/gRASPA
GPU Monte Carlo Simulation Code with a taste of RASPA
snurr-group/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.
snurr-group/web-mofid
Hosting the MOFid website -- update via `make github-web` in https://github.com/snurr-group/mofid
snurr-group/2D-energy-histogram
R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity
snurr-group/mof_screen
High-throughput DFT of MOFs using ASE/VASP
snurr-group/mofdb
Chemoinformatics database for Metal Oraganic Frameworks ~5Millions rows. Comprehensive API and database format.
snurr-group/Music-code
Code for the Molecular Simulation Code (Music)
snurr-group/pyIsoP
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.
snurr-group/GCMC-Gelman-Rubin-Wrapper
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.
snurr-group/Xylene-Screen-MOFs
Script that takes in text restart file using three-site model xylene and converts it to text restart file of full model xylene
snurr-group/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
snurr-group/energygrid
R code that performs Machine Learning using histograms generated from energy grids calculated by RASPA.
snurr-group/mof-big-adsorbate-initializer
Generates decent initial structures of (big) adsorbate molecules on MOFs for DFT
snurr-group/mofdb-x-archive
Archive of all changes to mofdb. Useful if trying to reproduce another researcher's results.
snurr-group/MOFsite
snurr-group/PSA
PSA simulation code
snurr-group/Reduced-hMOF-database
51,163 unique hypothetical MOFs with genetic information (i.e. building block information) attached to them
snurr-group/tobacco_mofs_mc_0_node
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.
snurr-group/3FLEX-FIT
snurr-group/Energy_grid_Tensorflow
snurr-group/mof-adsorbate-initializer
Python code to initialize adsorbates on MOFs
snurr-group/mos2_phase_diagram
MoS2 Phase Diagrams to accompany J. Phys. Chem. C article
snurr-group/tobacco_1.0