Auto-Mech
Computes and databases high-accuracy quantum chemistry, thermochemistry, and kinetic data via automated workflows to improve chemical mechanism models.
Pinned Repositories
.github
amech-dev
Install and run automech in developer mode
autochem
A library for manipulating molecular descriptors
autofile
Filesystem database manager for AutoMech
autoio
I/O interfaces for external codes used by AutoMech
mechanalyzer
Tools construction, manipulation, visualization of chemical mechanisms
mechdriver
Automated workflow routines for calculating theoretical data for reaction mechanisms
MESS
Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
NST
Optimizes geometries for use in non-adiabatic kinetic treatments and calculates the corresponding reactive flux
PIPPy
Fits potentials to permutationally invariant polynomials (PIPs)
Auto-Mech's Repositories
Auto-Mech/MESS
Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
Auto-Mech/autochem
A library for manipulating molecular descriptors
Auto-Mech/mechdriver
Automated workflow routines for calculating theoretical data for reaction mechanisms
Auto-Mech/PIPPy
Fits potentials to permutationally invariant polynomials (PIPs)
Auto-Mech/mechanalyzer
Tools construction, manipulation, visualization of chemical mechanisms
Auto-Mech/amech-dev
Install and run automech in developer mode
Auto-Mech/autofile
Filesystem database manager for AutoMech
Auto-Mech/NST
Optimizes geometries for use in non-adiabatic kinetic treatments and calculates the corresponding reactive flux
Auto-Mech/.github
Auto-Mech/autoio
I/O interfaces for external codes used by AutoMech
Auto-Mech/OneDMin
Calculates Lennard-Jones interaction parameters from intermolecular potentials via 1D minimizations
Auto-Mech/VaReCoF
Performs sampling and flux calculations for use in variable reaction-coordinate transition state theory (VRC-TST)
Auto-Mech/DiNT
Simulates classical and semiclassical trajectories of electronically adiabatic and non-adiabatic processes
Auto-Mech/x2z
Converts Cartesian geometries to a Z-Matrix and identifies dihedrals corresponding to axes of internal rotation