Alternatives and similar repositories for faunus:

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

• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆33Updated 2 years ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆87Updated 2 years ago
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆81Updated this week
• 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
• 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 this week
• shirtsgroup / checkensemble
  This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …
  ☆14Updated 7 years ago
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆87Updated 6 months ago
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 7 months ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆28Updated 3 years ago
• MolSSI / MIRP
  MolSSI Integral Reference Project
  ☆25Updated 4 years ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆42Updated last month
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆23Updated last month
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated 3 months ago
• susilehtola / erkale
  ERKALE -- HF/DFT from Hel
  ☆49Updated last month
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆38Updated last week
• yesint / pteros
  Modern and fast molecular analysis and modeling library for C++ and Python
  ☆36Updated 2 weeks ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆44Updated 5 months ago
• votca / csg
  Coarse-graining potentials from atomistic references made easy
  ☆26Updated 3 years ago
• mosdef-hub / foyer
  A package for atom-typing as well as applying and disseminating forcefields
  ☆128Updated last week
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 3 months ago
• erikkjellgren / SlowQuant
  ☆44Updated this week
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆110Updated 3 months ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆49Updated last week
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆111Updated last month
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆56Updated this week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆117Updated 2 years 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
• tblite / tblite
  Light-weight tight-binding framework
  ☆116Updated last week