Alternatives and similar repositories for lammps

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

• libmbd / libmbd
  Many-body dispersion library
  ☆55Updated 9 months ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 5 months ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆50Updated this week
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆52Updated 2 weeks ago
• 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 last month
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆97Updated 5 months ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆81Updated last year
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆180Updated 5 months ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 5 months ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆67Updated 2 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆98Updated last week
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆41Updated last week
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆83Updated last week
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆88Updated 2 years ago
• aiidateam / aiida-common-workflows
  A repository for the implementation of common workflow interfaces across materials-science codes and plugins
  ☆54Updated 8 months ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 9 months ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆39Updated this week
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆34Updated 3 months ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated last year
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆42Updated 2 years ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆65Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated last week
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆119Updated 3 months ago
• susilehtola / erkale
  ERKALE -- HF/DFT from Hel
  ☆50Updated last month
• evangelistalab / forte
  ☆58Updated 2 weeks ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆176Updated 4 months ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆95Updated 3 years ago