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
  ☆54Updated 5 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆36Updated last month
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆41Updated last year
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆41Updated 3 months ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆60Updated 2 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated this week
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 3 weeks ago
• aoterodelaroza / refdata
  Benchmark data for density-functional theory method development.
  ☆14Updated last week
• CSIprinceton / workshop-july-2020
  Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
  ☆23Updated 4 years ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• dceresoli / qe-gipaw
  QE-GIPAW for Quantum-Espresso (official repository)
  ☆35Updated last month
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆55Updated last month
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆21Updated 11 months ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• erikkjellgren / SlowQuant
  ☆43Updated this week
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆63Updated last month
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆47Updated 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…
  ☆72Updated last month
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆49Updated 4 months ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆46Updated 8 months ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆81Updated 9 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆44Updated 5 months ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆32Updated 2 weeks ago
• lab-cosmo / pimd-tutorial
  Inputs and hand-outs for a PIMD tutorial based on i-PI
  ☆13Updated 6 years ago
• TREX-CoE / trexio
  TREX I/O library
  ☆49Updated 2 months ago