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
  ☆254Updated this week
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆178Updated 2 months ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆71Updated 8 months ago
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆178Updated this week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆117Updated 2 years ago
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆158Updated 11 months ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆109Updated 2 weeks ago
• 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…
  ☆73Updated 2 months ago
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆159Updated 2 months ago
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆235Updated last month
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆96Updated 2 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 2 months ago
• openmopac / mopac
  Molecular Orbital PACkage
  ☆146Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆94Updated 6 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆56Updated 2 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆74Updated last month
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated 10 months ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆167Updated last month
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆95Updated 3 years ago
• erikkjellgren / SlowQuant
  ☆43Updated last week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 9 months ago
• mcodev31 / libmsym
  molecular point group symmetry lib
  ☆84Updated 7 months ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆196Updated 10 months ago
• nutjunkie / IQmol
  IQmol is an open source molecular editor and visualization package
  ☆101Updated 2 years ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆94Updated 2 years ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆106Updated 3 years ago
• ACEsuit / mace-foundations
  MACE-MP models
  ☆93Updated 2 weeks ago
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago
• tamuhey / python_1d_dft
  1D density functional theory code in Python
  ☆129Updated last year