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
  ☆118Updated 2 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆97Updated 7 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆58Updated 2 weeks ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆64Updated last year
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆76Updated 2 months ago
• paduagroup / clandp
  Force field for ionic liquids
  ☆64Updated this week
• tblite / tblite
  Light-weight tight-binding framework
  ☆121Updated 2 weeks ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆61Updated 9 months 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 last week
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆94Updated this week
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated 9 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆90Updated last week
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆69Updated 5 months ago
• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆145Updated 8 months ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆180Updated 4 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆49Updated 3 weeks ago
• zhangylch / REANN
  ☆60Updated 5 months 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.
  ☆53Updated last year
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆79Updated last year
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆169Updated 3 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆67Updated this week
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• grimme-lab / xtb_docs
  ☆34Updated last month
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆72Updated this week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆79Updated 2 weeks ago
• erikkjellgren / SlowQuant
  ☆44Updated this week
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆172Updated 3 months ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated this week
• atomisticnet / tools-and-data
  A collection of tools and databases for atomistic machine learning
  ☆48Updated 3 years ago