Alternatives and similar repositories for i-pi-dev_archive

Users that are interested in i-pi-dev_archive are comparing it to the libraries listed below

• i-pi / i-pi-archive
  A Universal Force Engine
  ☆36Updated 6 years ago
• libmbd / libmbd
  Many-body dispersion library
  ☆55Updated 8 months ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆43Updated last week
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆38Updated this week
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆34Updated 3 months ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 5 months ago
• lmmentel / ase-espresso
  ase interface for Quantum Espresso
  ☆22Updated 4 years ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated 2 years ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago
• maxscheurer / cppe
  C++ and Python library for Polarizable Embedding
  ☆22Updated 10 months ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆66Updated last month
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆24Updated 2 months ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 4 months ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆81Updated last year
• ml-electron-project / NNfunctional
  ☆38Updated 5 years ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆23Updated 2 years ago
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆42Updated last year
• EACcodes / PROFESS
  PRinceton Orbital-Free Electronic Structure Software
  ☆29Updated 4 years 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
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆52Updated 2 months ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated last year
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆50Updated 8 months ago
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 3 weeks ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆25Updated 3 years ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 4 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆62Updated 9 months ago
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆69Updated 2 weeks ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆121Updated 2 years ago