Alternatives and similar repositories for RMG-Py

Users that are interested in RMG-Py are comparing it to the libraries listed below

• ReactionMechanismGenerator / RMG-database
  The database of chemical parameters used with Reaction Mechanism Generator
  ☆114Updated last month
• glotzerlab / hoomd-blue
  Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
  ☆389Updated this week
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆380Updated this week
• Allen-Tildesley / examples
  Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…
  ☆323Updated 3 months ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆294Updated last week
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆295Updated last week
• glotzerlab / freud
  Powerful, efficient particle trajectory analysis in scientific Python.
  ☆301Updated 3 weeks ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆231Updated this week
• lmmentel / mendeleev
  A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
  ☆264Updated 2 months ago
• plumed / plumed2
  Development version of plumed 2
  ☆445Updated this week
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆368Updated 3 months ago
• nwchemgit / nwchem
  NWChem: Open Source High-Performance Computational Chemistry
  ☆560Updated last week
• pycalphad / pycalphad
  CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
  ☆339Updated 2 weeks ago
• pyiron / pyiron
  pyiron - an integrated development environment (IDE) for computational materials science.
  ☆417Updated 3 weeks ago
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆373Updated last week
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆195Updated last week
• libAtoms / matscipy
  Materials science with Python at the atomic-scale
  ☆216Updated last month
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆374Updated last year
• i-pi / i-pi
  i-PI: a universal force engine
  ☆267Updated last week
• ipudu / awesome-molecular-dynamics
  A curated list of awesome Molecular Dynamics libraries, tools and software.
  ☆116Updated 4 years ago
• zmeri / PC-SAFT
  Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms
  ☆54Updated 11 months ago
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆443Updated last month
• SUNCAT-Center / catmap
  Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
  ☆106Updated 10 months ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆238Updated 5 months ago
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆687Updated 3 weeks ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆211Updated last year
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆173Updated 3 weeks ago
• cctbx / cctbx_project
  Computational Crystallography Toolbox
  ☆258Updated last week
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆172Updated last month
• mrkllntschpp / lammps-tutorials
  LAMMPS tutorials for Beginners
  ☆402Updated 2 years ago