Alternatives and similar repositories for i-pi

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

• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆241Updated 7 months ago
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆179Updated 3 weeks ago
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆345Updated this week
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆184Updated 2 weeks ago
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆339Updated 2 months ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆182Updated 8 months ago
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆175Updated 3 months ago
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆374Updated 2 weeks ago
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆249Updated last week
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆182Updated this week
• tamuhey / python_1d_dft
  1D density functional theory code in Python
  ☆139Updated 2 years ago
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆232Updated this week
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆189Updated this week
• MaginnGroup / PyLAT
  ☆111Updated 3 years ago
• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆164Updated this week
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆312Updated 3 weeks ago
• theochem / tinydft
  A minimalistic atomic Density Functional Theory (DFT) code
  ☆142Updated this week
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆200Updated this week
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆190Updated this week
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆99Updated 3 years ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆303Updated 2 months ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆124Updated last week
• quantumNerd / Quantum-Espresso-Tutorial-2019-Projects
  ☆226Updated 5 years ago
• jkitchin / vasp
  New ASE compliant Python interface to VASP
  ☆134Updated 3 years ago
• SMTG-Bham / doped
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…
  ☆221Updated this week
• SMTG-Bham / sumo
  Heavyweight plotting tools for ab initio calculations
  ☆234Updated 6 months ago
• vitroid / GenIce
  A swiss army knife to generate proton-disordered ice structures.
  ☆79Updated 2 months ago
• giovannipizzi / seekpath
  A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
  ☆144Updated 7 months ago
• zerothi / sisl
  Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
  ☆216Updated 2 weeks ago