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    14 repositories

    • autochem

      Public
      A library for manipulating molecular descriptors
      Python
      •
      MIT License
      •17•6•1•0•Updated Feb 19, 2025Feb 19, 2025

    • mechdriver

      Public
      Automated workflow routines for calculating theoretical data for reaction mechanisms
      Python
      •
      MIT License
      •16•4•1•0•Updated Feb 17, 2025Feb 17, 2025

    • autoio

      Public
      I/O interfaces for external codes used by AutoMech
      TeX
      •
      MIT License
      •17•0•1•1•Updated Feb 17, 2025Feb 17, 2025

    • mechanalyzer

      Public
      Tools construction, manipulation, visualization of chemical mechanisms
      TeX
      •
      MIT License
      •16•3•1•0•Updated Feb 14, 2025Feb 14, 2025

    • MESS

      Public
      Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
      C++
      •
      Apache License 2.0
      •14•19•4•0•Updated Feb 14, 2025Feb 14, 2025

    • amech-dev

      Public
      Install and run automech in developer mode
      C
      •
      MIT License
      •4•2•0•0•Updated Feb 12, 2025Feb 12, 2025

    • autofile

      Public
      Filesystem database manager for AutoMech
      Python
      •
      MIT License
      •16•1•0•1•Updated Jan 21, 2025Jan 21, 2025

    • .github

      Public
      0•0•0•0•Updated Oct 17, 2024Oct 17, 2024

    • 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•0•0•0•Updated Aug 8, 2023Aug 8, 2023

    • OneDMin

      Public
      Calculates Lennard-Jones interaction parameters from intermolecular potentials via 1D minimizations
      Fortran
      •1•1•1•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
      •1•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++
      •2•2•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