Alternatives and similar repositories for openmkm

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

• zadorlab / KinBot
  Automated reaction pathway search for gas-phase molecules
  ☆59Updated last week
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆46Updated this week
• nuwan-d / polymer_metal_interface
  Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
  ☆38Updated 4 years ago
• VlachosGroup / Intro-to-KMC
  Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks
  ☆26Updated 6 years ago
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆46Updated 2 weeks ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated 2 weeks ago
• usnistgov / intermat
  Project to setup and analyze interface calculations using density functional theory.
  ☆23Updated 2 months ago
• VlachosGroup / pMuTT
  Python Multiscale Thermochemistry Toolbox (pMuTT)
  ☆47Updated 4 months ago
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆12Updated last year
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆45Updated last week
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆45Updated 2 years ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated 2 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• grimme-lab / qc2-teaching
  Resources for teaching quantum chemistry courses in Bonn
  ☆42Updated 3 months ago
• robinzyb / ECToolkits
  A package to process electrochemical results from atomistic simulations.
  ☆15Updated 4 months ago
• VlachosGroup / Multiscale-KMC
  Kinetic Monte Carlo with multiple time scales and sensitivity analysis
  ☆28Updated 3 years ago
• simongravelle / gromacs-input-files
  GROMACS input files
  ☆19Updated 2 years ago
• ttadano / ALM
  ☆21Updated last year
• CMMRLab / LUNAR
  ☆48Updated 3 weeks ago
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆85Updated 3 weeks ago
• materialsvirtuallab / nano281
  Data Science for Materials Science
  ☆65Updated 2 weeks ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• usnistgov / pyPRISM
  A framework for conducting polymer reference interaction site model (PRISM) calculations
  ☆44Updated 4 years ago
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆14Updated last year
• bbye98 / mdcraft
  A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems
  ☆16Updated 3 months ago
• atoms-ufrj / playmol
  Playmol is a(nother) software for building molecular models
  ☆19Updated 2 years ago
• palmergroup / hmcwithlammps
  ☆14Updated 6 years ago
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆40Updated this week
• Yi-FanLi / DP-PIMD
  A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.
  ☆10Updated 3 years ago