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
  ☆256Updated last week
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆170Updated 2 months ago
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆161Updated 3 months ago
• sunqm / libcint
  general GTO integrals for quantum chemistry
  ☆220Updated this week
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆355Updated last week
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆356Updated this week
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆226Updated 5 years ago
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆307Updated 3 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.
  ☆154Updated last year
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆358Updated this week
• theochem / tinydft
  A minimalistic atomic Density Functional Theory (DFT) code
  ☆133Updated last week
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆425Updated 4 months ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆178Updated 2 months ago
• MolSSI / QCSchema
  A Schema for Quantum Chemistry
  ☆99Updated 2 years ago
• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆180Updated 2 months ago
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆158Updated 11 months ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆235Updated last month
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆179Updated this week
• hackingmaterials / atomate
  atomate is a powerful software for computational materials science and contains pre-built workflows.
  ☆251Updated 9 months ago
• jewettaij / moltemplate
  A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
  ☆282Updated last month
• MolSSI / QCFractal
  A distributed compute and database platform for quantum chemistry.
  ☆153Updated this week
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆317Updated 3 weeks ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆221Updated last year
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆248Updated last month
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆181Updated last week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 9 months ago
• hjkgrp / molSimplify
  molSimplify code
  ☆186Updated last week
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆646Updated last week
• openmopac / mopac
  Molecular Orbital PACkage
  ☆146Updated last month
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆168Updated 2 months ago