Alternatives and similar repositories for PyEnergyDiagrams

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

• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆173Updated 4 months ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆263Updated last week
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆187Updated 3 weeks ago
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆163Updated last month
• CompPhysVienna / n2p2
  n2p2 - A Neural Network Potential Package
  ☆235Updated 3 months ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆180Updated 4 months ago
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆97Updated 3 years ago
• openmopac / mopac
  Molecular Orbital PACkage
  ☆147Updated last month
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated last week
• erikkjellgren / SlowQuant
  ☆44Updated 3 weeks ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 4 months ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆170Updated 4 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆79Updated last week
• evangelistalab / forte
  ☆58Updated this week
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆203Updated last year
• 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 last month
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆114Updated this week
• zorkzou / Molden2AIM
  Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
  ☆53Updated last year
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆97Updated 4 months ago
• giovannipizzi / seekpath
  A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
  ☆137Updated 2 months ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆148Updated 11 months ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆110Updated 2 weeks ago
• romerogroup / pyprocar
  A Python library for electronic structure pre/post-processing
  ☆183Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆105Updated 8 months ago
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆109Updated this week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆120Updated 2 years ago
• MaterSim / PyXtal
  A code to generate atomic structure with symmetry
  ☆316Updated this week
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆106Updated this week
• skelton-group / Phonopy-Spectroscopy
  A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
  ☆165Updated 2 weeks ago