Alternatives and similar repositories for openmkm

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

• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆11Updated this week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆38Updated this week
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• VlachosGroup / pMuTT
  Python Multiscale Thermochemistry Toolbox (pMuTT)
  ☆45Updated last week
• atomisticnet / aenet-lammps
  Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)
  ☆9Updated 3 months ago
• Yi-FanLi / DP-PIMD
  A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.
  ☆9Updated 3 years ago
• nuwan-d / polymer_metal_interface
  Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
  ☆37Updated 3 years ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆19Updated 2 months ago
• VlachosGroup / Intro-to-KMC
  Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks
  ☆26Updated 5 years ago
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆10Updated last year
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆22Updated last month
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆61Updated 9 months ago
• virtualzx-nad / pypackmol
  Python wrapper for packmol molecule packing program
  ☆11Updated 9 years ago
• ttadano / ALM
  ☆20Updated last year
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆45Updated last week
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated 11 months ago
• palmergroup / hmcwithlammps
  ☆14Updated 6 years ago
• THGLab / MLHessian-TSopt
  ☆16Updated 10 months ago
• pyiron / pyiron_meltingpoint
  A fully automated approach to determine the melting temperature of crystalline materials
  ☆18Updated 10 months ago
• FedeDat / VASP-tutorial
  Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…
  ☆20Updated 2 years ago
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆13Updated last year
• yiming-xu / LAMMPS_Simulation
  Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling
  ☆30Updated 6 years ago
• VlachosGroup / Multiscale-KMC
  Kinetic Monte Carlo with multiple time scales and sensitivity analysis
  ☆25Updated 2 years ago
• bbye98 / mdcraft
  A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems
  ☆15Updated 3 weeks ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆25Updated this week
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 8 months ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 2 years ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆36Updated 2 weeks ago