Alternatives and similar repositories for pysisyphus

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

• jhrmnn / pyberny
  Molecular structure optimizer
  ☆125Updated 2 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆117Updated 2 weeks ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆85Updated 3 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆70Updated last year
• tblite / tblite
  Light-weight tight-binding framework
  ☆160Updated last month
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 2 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆104Updated this 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…
  ☆73Updated 4 months ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆138Updated 3 months ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆186Updated 3 weeks ago
• 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.
  ☆57Updated 2 months ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆73Updated 3 months ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆105Updated last month
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆69Updated last year
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆44Updated 7 months ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆148Updated 3 weeks ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆60Updated 7 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆75Updated last week
• TUHH-TVT / openCOSMO-RS_py
  ☆84Updated 4 months ago
• faccts / opi
  ORCA Python Interface
  ☆86Updated this week
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆52Updated this week
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated last week
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆21Updated 2 weeks ago
• votca / votca
  The source of the votca-csg and xtp packages
  ☆53Updated last month
• grimme-lab / xtb_docs
  ☆35Updated 3 weeks ago
• zhangylch / REANN
  ☆62Updated 9 months ago
• openmopac / mopac
  Molecular Orbital PACkage
  ☆156Updated 2 weeks ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated 3 months ago
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆85Updated last week