alongd

RMG-Py

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

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

HLCI

Huckel-Lewis configuration interaction

awesome-productivity

A curated list of delightful productivity resources.

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.

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-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

T3

The RMG-ARC Tandem Tool (T3)

torchani

Accurate Neural Network Potential on PyTorch

torsiondrive