Alternatives and similar repositories for AutoMeKin:

Users that are interested in AutoMeKin are comparing it to the libraries listed below

• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆14Updated 7 months ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• qcscine / chemoton
  ☆46Updated 8 months ago
• lanl / NEXMD
  ☆30Updated last year
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆66Updated 4 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 8 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆22Updated 3 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆96Updated 6 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆86Updated this week
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆12Updated last week
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆27Updated last month
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆36Updated this week
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆56Updated 3 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆38Updated 2 weeks ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆51Updated 2 years ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆62Updated 11 months ago
• BlauGroup / HiPRGen
  ☆25Updated 5 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆79Updated last month
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 6 months ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆19Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆54Updated 11 months ago
• imagdau / aseMolec
  ☆25Updated last year
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆19Updated 10 months ago
• zhangylch / EANN
  ☆19Updated 3 years ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆33Updated 2 weeks ago
• libAtoms / workflow
  python workflow toolkit
  ☆38Updated 2 months ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 10 months ago
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆19Updated last year