Alternatives and similar repositories for QUIP

Users that are interested in QUIP are comparing it to the libraries listed below

• spglib / spglib
  C library for finding and handling crystal symmetries
  ☆343Updated this week
• i-pi / i-pi
  i-PI: a universal force engine
  ☆279Updated last month
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆241Updated 8 months ago
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆399Updated last week
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆303Updated 3 months ago
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆235Updated this week
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆179Updated last month
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆339Updated 2 months ago
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆200Updated last week
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆345Updated last week
• materialsvirtuallab / matgenb
  Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
  ☆270Updated 2 weeks ago
• deepmodeling / dpgen
  The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
  ☆368Updated last week
• pierrehirel / atomsk
  Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
  ☆235Updated 3 weeks ago
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆313Updated this week
• simongravelle / lammps-input-files
  LAMMPS inputs and data files
  ☆283Updated last year
• libAtoms / matscipy
  Materials science with Python at the atomic-scale
  ☆222Updated this week
• phonopy / phonopy
  Phonon code
  ☆438Updated this week
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆451Updated last month
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆193Updated this week
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆167Updated last month
• jkitchin / vasp
  New ASE compliant Python interface to VASP
  ☆134Updated 3 years ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆182Updated 9 months ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆126Updated last week
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆380Updated last year
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆184Updated 2 weeks ago
• Allen-Tildesley / examples
  Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…
  ☆332Updated 3 weeks ago
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆260Updated last year
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆249Updated this week
• ttadano / alamode
  Ab initio simulator for thermal transport and lattice anharmonicity
  ☆182Updated last week
• materialsvirtuallab / maml
  Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
  ☆437Updated 2 weeks ago