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.
  ☆31Updated 6 months ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆59Updated this week
• VeloxChem / VeloxChem
  VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectros…
  ☆14Updated this week
• votca / csg
  Coarse-graining potentials from atomistic references made easy
  ☆26Updated 3 years ago
• ElectronicStructureLibrary / libxc
  Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/…
  ☆43Updated 2 years ago
• MolSSI / MIRP
  MolSSI Integral Reference Project
  ☆25Updated 4 years ago
• molsturm / molsturm
  A modular electronic structure theory code
  ☆21Updated 6 years ago
• cyllab / CalcUS
  Quantum Chemistry Web Platform
  ☆68Updated last month
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆33Updated 2 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 8 months ago
• dgasmith / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆30Updated 11 months ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 5 months ago
• MRChemSoft / mrchem
  MultiResolution Chemistry
  ☆31Updated 2 weeks ago
• LCPQ / quantum_package
  Set of quantum chemistry programs and libraries
  ☆44Updated 4 years ago
• cmelab / flowerMD
  Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
  ☆17Updated last week
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 2 months ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆64Updated 2 weeks ago
• pyscf / properties
  Molecular and crystal electromagnetic properties
  ☆18Updated 3 months ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• usnistgov / feasst
  The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…
  ☆40Updated 2 weeks ago
• votca / xtp
  GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…
  ☆29Updated 3 years ago
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆41Updated 2 years ago
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆45Updated last week
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆26Updated 4 years ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆49Updated 11 months ago
• grimme-lab / multicharge
  Electronegativity equilibration model for atomic partial charges
  ☆18Updated 2 weeks ago
• aoterodelaroza / nciplot
  Non-covalent index plots in molecular systems.
  ☆20Updated 7 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• LLNL / inq
  This is a mirror. Please check our main website on gitlab.
  ☆29Updated 2 weeks ago