Alternatives and similar repositories for chemxls

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

• patonlab / GoodVibes
  Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
  ☆151Updated last month
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆125Updated 2 years ago
• grimme-lab / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆21Updated 3 weeks ago
• grimme-lab / enso
  energetic sorting of conformer rotamer ensembles
  ☆10Updated 3 years ago
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆69Updated 4 months ago
• grimme-lab / xtb_docs
  ☆36Updated last month
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆89Updated 3 months ago
• tblite / tblite
  Light-weight tight-binding framework
  ☆163Updated 2 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆84Updated 4 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆115Updated 4 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 2 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 2 months ago
• eljost / pysisyphus
  Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
  ☆120Updated last month
• andrewtarzia / mol-ellipsize
  Molecular size calculation based on ellipsoid fitting over N conformers
  ☆16Updated 3 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆55Updated 6 months ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆42Updated 3 years ago
• Isra3l / ligpargen
  ☆72Updated 9 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated last week
• SCM-NV / PLAMS
  Python Library for Automating Molecular Simulations
  ☆86Updated this week
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆114Updated last month
• MolSSI / QCPortal
  A client interface to the QCArchive Project (read-only image of QCFractal)
  ☆34Updated 2 years ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆181Updated last week
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆85Updated last week
• Ianiusha / Uselfuls_Scripts
  python scripts useful to users of computational chemistry software
  ☆43Updated 3 years ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆70Updated last year
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆88Updated this week
• 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).
  ☆107Updated 2 months ago
• degiacom / assemble
  a tool for creating Molecular Dynamics-ready models of polymeric systems
  ☆22Updated 6 years ago
• selimsami / qforce
  ☆61Updated 3 months ago
• faccts / opi
  ORCA Python Interface
  ☆88Updated 2 weeks ago