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

• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 7 months ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆38Updated 2 weeks ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆42Updated last month
• i-pi / i-pi-archive
  A Universal Force Engine
  ☆36Updated 6 years ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆64Updated last month
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 2 months ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• aoterodelaroza / refdata
  Benchmark data for density-functional theory method development.
  ☆14Updated 2 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆31Updated last month
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆50Updated 6 months ago
• erikkjellgren / SlowQuant
  ☆44Updated this week
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆96Updated 3 months ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆66Updated 3 months ago
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆41Updated last year
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆23Updated 2 years ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• lmmentel / ase-espresso
  ase interface for Quantum Espresso
  ☆22Updated 4 years ago
• 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
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆61Updated 8 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆23Updated last month
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆53Updated last year
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 8 months ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated 10 months ago
• maxscheurer / cppe
  C++ and Python library for Polarizable Embedding
  ☆22Updated 8 months ago
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆66Updated last week
• libAtoms / GAP
  ☆41Updated 2 weeks ago
• openkim / kim-api
  The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and …
  ☆32Updated last week