Alternatives and similar repositories for qcdb:

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

• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• lpwgroup / torsiondrive
  Dihedral scanner with wavefront propagation
  ☆32Updated 10 months ago
• Masterluke87 / psixas
  A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)
  ☆11Updated 9 months ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 6 months ago
• SCM-NV / qmflows
  This library tackles the construction and efficient execution of computational chemistry workflows
  ☆46Updated last year
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• TApplencourt / EMSL_Basis_Set_Exchange_Local
  Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.
  ☆16Updated 7 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆47Updated this week
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆20Updated 10 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 3 weeks ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• patonlab / FullMonte
  Automated Monte Carlo Conformational Searching with Python
  ☆17Updated 4 years ago
• robashaw / geomConvert
  A python utility to convert between XYZ and Z-matrix geometries.
  ☆41Updated 2 years ago
• TheoChem-VU / PyFrag
  ☆18Updated last month
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆29Updated last year
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆17Updated last month
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 4 months ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated last week
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 4 months ago
• kbsezginel / Moleidoscope
  Molecular kaleidoscope
  ☆15Updated 6 years ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 3 weeks ago
• shirtsgroup / checkensemble
  This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …
  ☆14Updated 6 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• MFSJMenger / pysurf
  A Framework for Database Accelerated Quantum Chemistry
  ☆10Updated 6 months ago
• aoterodelaroza / refdata
  Benchmark data for density-functional theory method development.
  ☆14Updated 5 months ago
• insilichem / esigen
  Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
  ☆21Updated 6 years ago
• 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…
  ☆37Updated last week
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week