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acs_poster

bigchem

Distributed system for scaling quantum chemistry computations

che155

CHE 155: Scientific Programming with Python

che210a_psi4_hwk

CHE210A Problem Set 4 Psi4 part

connectrxn

connectRXN can collect refined unit reactions and generate unique reaction pathways.

geometric

Geometry optimization code that includes the TRIC coordinate system

handy_scripts

Some useful scripts for my research

learnreactions

Identify reaction events in reactive molecular dynamics simulations

nanoreactor

Nanoreactor analysis codes (not yet released)

pandas-ai

Pandas AI is a Python library that integrates generative artificial intelligence capabilities into Pandas, making dataframes conversational

profilerxn

Starting from two geometries (xyz file), it can provide optimized reactant, product and transition structures along with their electronic energies.

psi4_demo

Psi4 demo

pyenergydiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

qcarchivebinder

Demo notebooks for QCArchive, for use with Binder

qcarworkflow

An automated workflow that can refine reaction pathways from MD simulation trajectories.

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

qcfractal

A distributed compute and database platform for quantum chemistry.

xyz2mol

Converts an xyz file to an RDKit mol object