Pinned Repositories
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
RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
ARC
ARC - Automatic Rate Calculator
RMG-database
The database of chemical parameters used with Reaction Mechanism Generator
RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
TCKDB
Theoretical Chemical Kinetics Database
alongd's Repositories
alongd/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
alongd/2020-software-fellow-posters
alongd/ARC
ARC - Automatic Rate Calculator
alongd/autoQM
A Software for Large Scale Quantum Mechanic Calculations
alongd/AutoTST
AutoTST: A framework to perform automated transition state theory calculations
alongd/HLCI
Huckel-Lewis configuration interaction
alongd/awesome-productivity
A curated list of delightful productivity resources.
alongd/chemprop
Message Passing Neural Networks for Molecule Property Prediction
alongd/DataDrivenEstimator
A package of major data driven estimators for thermochemistry and kinetics
alongd/fastapi
FastAPI framework, high performance, easy to learn, fast to code, ready for production
alongd/GeoMol
alongd/github-pages-deploy-action
:octocat: :rocket: GitHub action for deploying a project to GitHub pages.
alongd/KinBot
Automated reaction pathway search for gas-phase molecules with C, H, O, and S atoms
alongd/molecule-3d-for-react
3D molecular visualization React component using 3Dmol.js
alongd/periodic-table
alongd/PESViewer
Depiction of Potential Energy Surfaces
alongd/pMuTT
Python Multiscale Thermochemistry Toolbox (pMuTT)
alongd/psi4numpy
Combining Psi4 and Numpy for education and development.
alongd/Pymol-script-repo
Collected scripts for Pymol
alongd/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
alongd/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
alongd/QCFractal
A distributed compute and database platform for quantum chemistry.
alongd/RMG-database
The database of chemical parameters used with Reaction Mechanism Generator
alongd/RMG-tests
A repo associated with testing and tracking of RMG models
alongd/Scripts
alongd/sensBVP
alongd/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
alongd/T3
The RMG-ARC Tandem Tool (T3)
alongd/torchani
Accurate Neural Network Potential on PyTorch
alongd/torsiondrive