Python tools for automating routine tasks encountered when running quantum chemistry computations.

Computational Chemistry Input Generator

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

Computational chemistry template-based input generator

A tool to select a subset of most representative conformers from a large conformational ensemble.

Reaction Pathway Database

A command line interface for generating flexible computational quantum chemistry workflows, submitting jobs to HPC queueing systems, monitoring job progress, automatically resolving errors, and collecting results.