Alternatives and similar repositories for mdjeep

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

• glotzerlab / hoomd-examples
  HOOMD-blue example scripts.
  ☆38Updated last week
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆99Updated 8 months ago
• qcscine / sparrow
  ☆86Updated 3 weeks ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 2 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆126Updated 2 years ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆90Updated 2 years ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated last week
• dmorse / pscfpp
  Polymer Self-Consistent Field Theory (C++/CUDA version)
  ☆38Updated this week
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆27Updated 7 months ago
• MaginnGroup / Cassandra
  Cassandra is a Monte Carlo package to conduct atomistic simulations.
  ☆48Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆104Updated this week
• 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…
  ☆74Updated 5 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated last month
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆63Updated 8 months ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆55Updated 3 weeks ago
• m3g / Packmol.jl
  The future of Packmol
  ☆38Updated 4 months ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 6 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆44Updated 3 months ago
• libAtoms / workflow
  python workflow toolkit
  ☆43Updated last month
• nbwilding / DFT
  A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…
  ☆17Updated 8 months ago
• zincware / MDSuite
  A post-processing engine for particle simulations
  ☆46Updated 2 months ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆34Updated 2 weeks ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 4 months ago
• jeanwsr / S-O-MQC-HW
  Solutions for Modern Quantum Chemistry, Szabo & Ostlund
  ☆99Updated 8 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆115Updated 4 months ago
• NaveenKaliannan / EwaldSummation
  Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems
  ☆17Updated 8 years ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆109Updated 2 months ago
• theochem / tinydft
  A minimalistic atomic Density Functional Theory (DFT) code
  ☆141Updated this week