psi4 / psi4numpy

Related projects ⓘ

Alternatives and complementary repositories for psi4numpy

• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆158Updated 2 months ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆234Updated this week
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆336Updated this week
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆404Updated this week
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆223Updated last month
• sunqm / libcint
  general GTO integrals for quantum chemistry
  ☆209Updated 3 months ago
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆270Updated 2 weeks ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆219Updated 8 months ago
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆144Updated 3 weeks ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆156Updated last month
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆333Updated this week
• rpmuller / pyquante2
  Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
  ☆150Updated 7 months ago
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆152Updated 6 months ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 4 months ago
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆166Updated this week
• mir-group / flare
  An open-source Python package for creating fast and accurate interatomic potentials.
  ☆292Updated 3 weeks ago
• theochem / tinydft
  A minimalistic atomic Density Functional Theory (DFT) code
  ☆119Updated this week
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆218Updated 4 years ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆190Updated 5 months ago
• libAtoms / QUIP
  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
  ☆349Updated last month
• openmopac / mopac
  Molecular Orbital PACkage
  ☆124Updated this week
• grimme-lab / xtb
  Semiempirical Extended Tight-Binding Program Package
  ☆590Updated this week
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆202Updated last month
• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆169Updated 3 weeks ago
• hjkgrp / molSimplify
  molSimplify code
  ☆173Updated last week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆113Updated last year
• m3g / packmol
  Packmol - Initial configurations for molecular dynamics simulations
  ☆229Updated this week
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆94Updated last month
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆66Updated 3 months ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆149Updated last month