chrisjsewell / PyGauss

Related projects ⓘ

Alternatives and complementary repositories for PyGauss

• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆31Updated 7 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆45Updated 9 months ago
• selimsami / qforce
  ☆57Updated last week
• TUHH-TVT / openCOSMO-RS_py
  ☆56Updated 3 weeks ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆57Updated 6 months ago
• TheoChem-VU / PyFrag
  ☆18Updated last month
• aa840 / ModSeminario_Py
  Python version of the modified Seminario method code
  ☆16Updated 4 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆20Updated 4 years ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆46Updated 3 months ago
• juliacontrerasgarcia / NCIPLOT-4.2
  Program for revealing non-covalent interactions
  ☆32Updated 2 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆33Updated 3 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 2 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆48Updated this week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆36Updated 5 months ago
• jevandezande / zmatrix
  A class for conversion between zmatrices and cartesian coordinates
  ☆33Updated 4 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 4 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆55Updated last week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆40Updated 3 weeks ago
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆38Updated last year
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆46Updated last month
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆45Updated this week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆61Updated this week
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆32Updated 6 years ago
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆28Updated last year
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆29Updated 2 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…
  ☆18Updated 10 months ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆61Updated 2 weeks ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆26Updated 4 years ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆97Updated this week