Pinned Repositories
aquarius
Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.
auto-mech-docs
central repository for Auto-Mech codes
autochem
autofile
file system schema and interface for automech
autoio
autoio_old
autoio
automol
tools for manipulating molecular descriptors
mechanalyzer
mechdriver
molecular property routines using electronic structure calls
TorsScan
snelliott's Repositories
snelliott/auto-mech-docs
central repository for Auto-Mech codes
snelliott/autochem
snelliott/autofile
file system schema and interface for automech
snelliott/autoio
snelliott/autoio_old
autoio
snelliott/automol
tools for manipulating molecular descriptors
snelliott/mechanalyzer
snelliott/mechdriver
molecular property routines using electronic structure calls
snelliott/autoparse
wraps python.re for intelligible regular expression syntax
snelliott/autoparse-1
wraps python.re for intelligible regular expression syntax
snelliott/Core-Mechanism
C0-C3 Core Mechanism for Combustion
snelliott/DiNT
Simulates classical and semiclassical trajectories of electronically adiabatic and non-adiabatic processes
snelliott/doc-demo
Demonstrating how to generate documentation with sphinx/readthedocs
snelliott/elstruct
snelliott/elstruct-1
a uniform interface for electronic structure codes
snelliott/EStokTP
snelliott/ExaMol
Designing new molecules as fast as possible with AI and simulation
snelliott/faster-molecular-hessians
Reduce the amount of computation needed for Hessians using machine learning
snelliott/interfaces
snelliott/interfaces-1
I/O-based interfaces to various programs
snelliott/LOHC-Score
A dehydrogenation scoring system for LOHC candidates based on 2D features
snelliott/mechanalyzer_old
Generates data for mechanisms
snelliott/MECI-roaming
snelliott/MESS
snelliott/MESS-1
a master equation system solver
snelliott/moldriver
Molecular property routines using electronic structure calls
snelliott/QTC-1
Quantum Thermochemistry Calculator
snelliott/RateFit
snelliott/RCDriver
snelliott/ThermP
Calculates molecular thermochemical parameters from canonical partition functions