catalysis topic

A machine learning environment for atomic-scale modeling in surface science and catalysis.

SUNCAT-Center

Pynta - an automated workflow for reaction path exploration on metallic surfaces

zadorlab

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

QChASM

yadg: yet another datagram

dgbowl

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

QChASM