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2d-energy-histogram

R implementation of machine learning using 2D energy histogram features for prediction of adsorption capacity

3flex-fit

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

energy_grid_tensorflow

energygrid

R code that performs Machine Learning using histograms generated from energy grids calculated by RASPA.

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.

mof-adsorbate-initializer

Python code to initialize adsorbates on MOFs

mof-big-adsorbate-initializer

Generates decent initial structures of (big) adsorbate molecules on MOFs for DFT

mof_screen

High-throughput DFT of MOFs using ASE/VASP

mofdb

Chemoinformatics database for Metal Oraganic Frameworks ~5Millions rows. Comprehensive API and database format.

mofdb-x-archive

Archive of all changes to mofdb. Useful if trying to reproduce another researcher's results.

mofid

A system for rapid identification and analysis of metal-organic frameworks

mofsite

mos2_phase_diagram

MoS2 Phase Diagrams to accompany J. Phys. Chem. C article

music-code

Code for the Molecular Simulation Code (Music)

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.

psa

PSA simulation code

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.

reduced-hmof-database

51,163 unique hypothetical MOFs with genetic information (i.e. building block information) attached to them

tobacco_1.0

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.

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