Alternatives and similar repositories for basis_set_exchange

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

• i-pi / i-pi
  i-PI: a universal force engine
  ☆276Updated 2 weeks ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆189Updated last month
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆98Updated 4 years ago
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆175Updated 3 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆126Updated 2 years ago
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆99Updated 8 months ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆240Updated 7 months ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆122Updated last month
• openmopac / mopac
  Molecular Orbital PACkage
  ☆159Updated last week
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆74Updated 5 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 8 months ago
• nutjunkie / IQmol
  IQmol is an open source molecular editor and visualization package
  ☆106Updated 2 years ago
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆200Updated last month
• erikkjellgren / SlowQuant
  ☆48Updated this week
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆73Updated 3 months ago
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆175Updated 2 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated last month
• MolSSI / QCSchema
  A Schema for Quantum Chemistry
  ☆101Updated 2 years ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆90Updated 3 months ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated this week
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆98Updated 3 years ago
• FitSNAP / FitSNAP
  Software for generating machine-learning interatomic potentials for LAMMPS
  ☆178Updated last week
• theochem / tinydft
  A minimalistic atomic Density Functional Theory (DFT) code
  ☆140Updated this week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆149Updated last year
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆182Updated 8 months ago
• mcodev31 / libmsym
  molecular point group symmetry lib
  ☆88Updated last year
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆380Updated last year
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆83Updated last year
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆112Updated this week
• dftbplus / dftbplus
  DFTB+ general package for performing fast atomistic simulations
  ☆394Updated last week