Alternatives and similar repositories for pysac:

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

• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 6 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆62Updated 3 weeks ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated 2 weeks ago
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆60Updated this week
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆57Updated 2 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 4 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 6 months ago
• m3g / Packmol.jl
  The future of Packmol
  ☆29Updated 3 months ago
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆41Updated 6 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆19Updated 3 weeks ago
• virtualzx-nad / pypackmol
  Python wrapper for packmol molecule packing program
  ☆10Updated 9 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 3 weeks ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆16Updated 4 months ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆19Updated this week
• masrul / GenTopo
  Gromacs topology template generator
  ☆15Updated 3 years ago
• choderalab / thermopyl
  Tools for ThermoML parsing
  ☆20Updated 3 years ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 3 months ago
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated last year
• lcmd-epfl / cell2mol
  ☆26Updated last month
• paduagroup / clandpol
  Polarisable force field for ionic liquids
  ☆13Updated 3 months ago
• WilmerLab / mofun
  ☆21Updated last year
• CMMRLab / LUNAR
  ☆28Updated this week
• bio-phys / DiffusionGLS
  Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.
  ☆13Updated 2 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 4 months ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆17Updated 8 months ago
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆22Updated 2 months ago
• paduagroup / tutorial-lmp
  Running a molecular simulation with the polarizable force field in LAMMPS
  ☆16Updated 2 years ago