Alternatives and similar repositories for psi4numpy

Users that are interested in psi4numpy are comparing it to the libraries listed below

• i-pi / i-pi
  i-PI: a universal force engine
  ☆269Updated 2 weeks ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆183Updated last month
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆375Updated last week
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆170Updated 3 weeks ago
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆335Updated last month
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆239Updated 6 months ago
• sunqm / libcint
  general GTO integrals for quantum chemistry
  ☆232Updated last month
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆385Updated 2 weeks ago
• rpmuller / pyquante2
  Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
  ☆155Updated last year
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆232Updated 5 years ago
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆699Updated last month
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆367Updated 4 months ago
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆269Updated last month
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆334Updated last week
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆174Updated last month
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆443Updated last month
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆185Updated last week
• spglib / spglib
  C library for finding and handling crystal symmetries
  ☆332Updated last week
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆195Updated last month
• openmopac / mopac
  Molecular Orbital PACkage
  ☆154Updated this week
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆98Updated 4 years ago
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆299Updated 3 weeks ago
• plumed / plumed2
  Development version of plumed 2
  ☆447Updated this week
• theochem / tinydft
  A minimalistic atomic Density Functional Theory (DFT) code
  ☆138Updated last week
• 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…
  ☆323Updated 3 months ago
• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆185Updated last month
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆259Updated last year
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆299Updated last month
• materialsproject / atomate2
  atomate2 is a library of computational materials science workflows
  ☆243Updated this week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆212Updated last year