Alternatives and similar repositories for PyGauss

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

• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆47Updated last year
• selimsami / qforce
  ☆60Updated 2 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆52Updated 11 months ago
• grimme-lab / xtb_docs
  ☆34Updated 2 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆34Updated 2 years ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆34Updated last month
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆20Updated last month
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆62Updated this week
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆80Updated last week
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆42Updated last year
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆65Updated last year
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated last year
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆33Updated 2 years ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆25Updated 2 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated last month
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆120Updated 2 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆71Updated 3 weeks ago
• qcscine / chemoton
  ☆50Updated 10 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated last week
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆55Updated last week
• 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…
  ☆42Updated 4 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated 2 months ago
• TheoChem-VU / PyFrag
  ☆20Updated 2 weeks ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 10 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆95Updated 2 weeks ago
• patonlab / FullMonte
  Automated Monte Carlo Conformational Searching with Python
  ☆17Updated 4 years ago