Alternatives and similar repositories for lammps-packages

Users that are interested in lammps-packages are comparing it to the libraries listed below

• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆33Updated last year
• TheoChem-VU / PyFrag
  ☆21Updated 3 weeks ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆28Updated last year
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆85Updated 2 months ago
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆50Updated 3 years ago
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆71Updated 2 months ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• ur-whitelab / hoomd-tf
  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
  ☆33Updated last year
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 4 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆52Updated 2 years ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated 5 months ago
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆47Updated last week
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆26Updated 4 months ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆58Updated this week
• dspoel / Toy-MD
  Python code for learning Molecular Dynamics simulations
  ☆53Updated 5 years ago
• polysimtools / pysimm
  python simulation interface for molecular modeling
  ☆103Updated 3 years ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆100Updated 2 weeks ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last month
• leelasd / LigParGen_2.3
  LigParGen python package version 2.3 (beta)
  ☆13Updated 9 months ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆27Updated 5 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆33Updated 6 months ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆77Updated 5 months ago
• hjkgrp / MultirefPredict
  Automated workflow to predict multireference character of molecules in quantum chemistry calculation
  ☆23Updated 3 years ago
• RMeli / irc
  Transfrormation between Cartesian coordinates and redundant internal coordinates
  ☆26Updated 3 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate: normal mode displacement of transition structures
  ☆39Updated 2 weeks ago
• psi4 / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆31Updated 4 months ago
• selimsami / qforce
  ☆61Updated 6 months ago
• eutactic / rxnlvl
  A simple python package for drawing attractive chemical reaction energy level diagrams
  ☆28Updated 6 years ago
• openkim / kimpy
  Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.
  ☆16Updated last month
• MALBECC / lio
  Linear implementation of DFT calculations (CPU and GPU)
  ☆28Updated 4 months ago