snurr-group Goto Github PK
Name: Snurr Research Group
Type: Organization
Bio: We are researching how nanoporous materials can (help to) save the world.
Location: Evanston, IL
Name: Snurr Research Group
Type: Organization
Bio: We are researching how nanoporous materials can (help to) save the world.
Location: Evanston, IL
R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity
Crystal graph convolutional neural networks for predicting material properties.
R code that performs Machine Learning using histograms generated from energy grids calculated by RASPA.
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.
GPU Monte Carlo Simulation Code with a taste of RASPA
Python code to initialize adsorbates on MOFs
Generates decent initial structures of (big) adsorbate molecules on MOFs for DFT
High-throughput DFT of MOFs using ASE/VASP
Chemoinformatics database for Metal Oraganic Frameworks ~5Millions rows. Comprehensive API and database format.
Archive of all changes to mofdb. Useful if trying to reproduce another researcher's results.
A system for rapid identification and analysis of metal-organic frameworks
MoS2 Phase Diagrams to accompany J. Phys. Chem. C article
Code for the Molecular Simulation Code (Music)
PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic frameworks.
PSA simulation code
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.
51,163 unique hypothetical MOFs with genetic information (i.e. building block information) attached to them
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.
Hosting the MOFid website -- update via `make github-web` in https://github.com/snurr-group/mofid
Script that takes in text restart file using three-site model xylene and converts it to text restart file of full model xylene
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.