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2020-software-fellow-posters

arc

ARC - Automatic Rate Calculator

autoqm

A Software for Large Scale Quantum Mechanic Calculations

autotst

AutoTST: A framework to perform automated transition state theory calculations

awesome-productivity

A curated list of delightful productivity resources.

cantera-jupyter

Cantera examples in the form of Jupyter notebooks

chemprop

Message Passing Neural Networks for Molecule Property Prediction

datadrivenestimator

A package of major data driven estimators for thermochemistry and kinetics

fastapi

FastAPI framework, high performance, easy to learn, fast to code, ready for production

geomol

github-pages-deploy-action

:octocat: :rocket: GitHub action for deploying a project to GitHub pages.

hlci

Huckel-Lewis configuration interaction

kinbot

Automated reaction pathway search for gas-phase molecules with C, H, O, and S atoms

molecule-3d-for-react

3D molecular visualization React component using 3Dmol.js

periodic-table

pesviewer

Depiction of Potential Energy Surfaces

pmutt

Python Multiscale Thermochemistry Toolbox (pMuTT)

psi4numpy

Combining Psi4 and Numpy for education and development.

pymol-script-repo

Collected scripts for Pymol

qcelemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

qcfractal

A distributed compute and database platform for quantum chemistry.

rmg-database

The database of chemical parameters used with Reaction Mechanism Generator

rmg-py

Python version of the amazing Reaction Mechanism Generator (RMG).

rmg-tests

A repo associated with testing and tracking of RMG models

scripts

sensbvp

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

symmetry

S. Patchkovskii brute force symmetry analyzer

t3

The RMG-ARC Tandem Tool (T3)