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
  ☆55Updated 10 months ago
• i-pi / i-pi-archive
  A Universal Force Engine
  ☆36Updated 6 years ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆34Updated 2 years ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 6 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆124Updated 2 years ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆98Updated 6 months ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆68Updated 3 months ago
• 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.
  ☆56Updated 3 weeks ago
• 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
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆40Updated last week
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆49Updated last year
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆43Updated last year
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 2 months ago
• nutjunkie / IQmol
  IQmol is an open source molecular editor and visualization package
  ☆106Updated 2 years ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated 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…
  ☆73Updated 2 months ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆112Updated last month
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆98Updated 4 years ago
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆50Updated 9 months ago
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆88Updated 2 years ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• lmmentel / ase-espresso
  ase interface for Quantum Espresso
  ☆22Updated 4 years ago
• qsimulate-open / bagel
  Brilliantly Advanced General Electronic-structure Library
  ☆109Updated 4 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆61Updated 2 weeks ago
• EACcodes / PROFESS
  PRinceton Orbital-Free Electronic Structure Software
  ☆29Updated 5 years ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆83Updated last month
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆44Updated last month
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆119Updated 4 months ago