Snurr Research Group
- 54 followers
- Evanston, IL
- http://zeolites.cqe.northwestern.edu/
Popular repositories Loading
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pacmof
pacmof PublicForked 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.
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2D-energy-histogram
2D-energy-histogram PublicR implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity
Repositories
- 2D-energy-histogram Public
R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity
- 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
- mofdb-x-archive Public
Archive of all changes to mofdb. Useful if trying to reproduce another researcher's results.
- 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.