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    16 repositories

    • mechdriver

      Public
      Automated workflow routines for calculating theoretical data for reaction mechanisms
      Python
      •
      MIT License
      •21•4•1•0•Updated Apr 9, 2026Apr 9, 2026

    • mechanalyzer

      Public
      Tools construction, manipulation, visualization of chemical mechanisms
      TeX
      •
      MIT License
      •21•4•1•0•Updated Apr 7, 2026Apr 7, 2026

    • autochem

      Public
      A library for manipulating molecular descriptors
      Python
      •
      MIT License
      •21•8•2•1•Updated Apr 7, 2026Apr 7, 2026

    • autoio

      Public
      I/O interfaces for external codes used by AutoMech
      TeX
      •
      MIT License
      •21•2•1•1•Updated Mar 6, 2026Mar 6, 2026

    • MESS

      Public
      Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
      C++
      •
      Apache License 2.0
      •16•24•6•1•Updated Feb 4, 2026Feb 4, 2026

    • autofile

      Public
      Filesystem database manager for AutoMech
      Python
      •
      MIT License
      •20•1•0•0•Updated Nov 21, 2025Nov 21, 2025

    • test-release-workflow

      Public
      Temporary repository to test release workflow.
      Shell
      •1•0•0•0•Updated Nov 20, 2025Nov 20, 2025

    • mechtools

      Public
      Compiled codes used by MechDriver
      Fortran
      •
      MIT License
      •1•0•0•0•Updated Sep 24, 2025Sep 24, 2025

    • .github

      Public
      0•0•0•0•Updated Jun 20, 2025Jun 20, 2025

    • amech-dev

      Public
      Install and run automech in developer mode
      C
      •
      MIT License
      •6•2•0•0•Updated Jun 19, 2025Jun 19, 2025

    • OneDMin

      Public
      Calculates Lennard-Jones interaction parameters from intermolecular potentials via 1D minimizations
      Fortran
      •2•1•1•0•Updated Apr 25, 2025Apr 25, 2025

    • NST

      Public
      Optimizes geometries for use in non-adiabatic kinetic treatments and calculates the corresponding reactive flux
      Fortran
      •1•1•0•0•Updated Aug 8, 2023Aug 8, 2023

    • DiNT

      Public
      Simulates classical and semiclassical trajectories of electronically adiabatic and non-adiabatic processes
      Fortran
      •
      Apache License 2.0
      •3•1•0•0•Updated Aug 8, 2023Aug 8, 2023

    • x2z

      Public archive
      Converts Cartesian geometries to a Z-Matrix and identifies dihedrals corresponding to axes of internal rotation
      C++
      •
      Apache License 2.0
      •2•0•0•0•Updated Oct 24, 2021Oct 24, 2021

    • VaReCoF

      Public
      Performs sampling and flux calculations for use in variable reaction-coordinate transition state theory (VRC-TST)
      C++
      •3•4•0•0•Updated Oct 24, 2021Oct 24, 2021

    • PIPPy

      Public
      Fits potentials to permutationally invariant polynomials (PIPs)
      Fortran
      •
      Apache License 2.0
      •1•5•0•0•Updated Oct 21, 2021Oct 21, 2021
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