Code

A collection of useful scripts and code bases. Reach out if you have any questions.

pyQMMM

Codebase | Documentation

A python package for manipulating quantumm mechanics (QM), molecular dynamics (MD), and multiscale QM/MM trajectories with an emphasis on manipulating XYZ files. The pyQMMM project contains a variety of scripts for automating common QM trajectory tasks.

MOFSimplify

Codebase | Webserver

A workflow and the output of a natural language processing (NLP)-based procedure to mine the extant metal–organic framework (MOF) literature describing structurally characterized MOFs and their solvent removal and thermal stabilities.