Alternatives and similar repositories for cfiles:

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

• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 6 months ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 3 weeks ago
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 3 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆20Updated 10 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 4 months ago
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆27Updated 4 years ago
• timvdm / Avogadro-Packmol-Extension
  An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.
  ☆11Updated 14 years ago
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆49Updated 4 months ago
• usnistgov / feasst
  The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…
  ☆35Updated last week
• grimme-lab / enso
  energetic sorting of conformer rotamer ensembles
  ☆10Updated 2 years ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆23Updated this week
• geem-lab / pnictogen
  ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
  ☆17Updated 5 years ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆14Updated 9 months 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
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated last week
• geem-lab / orcinus
  🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package
  ☆8Updated 3 years ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆15Updated last year
• wesbarnett / libgmxcpp
  C++ toolkit for use in reading in and analyzing Gromacs files
  ☆11Updated 4 years ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 6 months ago
• materialsvirtuallab / nano266
  Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials
  ☆22Updated 3 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• kbsezginel / chem-tools-tutorials
  Computational chemistry software tutorials
  ☆25Updated 6 years ago
• LLNL / inq
  This is a mirror. Please check our main website on gitlab.
  ☆27Updated last week
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆44Updated this week
• maxscheurer / cppe
  C++ and Python library for Polarizable Embedding
  ☆22Updated 5 months ago
• Allen-Tildesley / corrections
  Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…
  ☆31Updated last year
• emleddin / pdbxyz-xyzpdb
  Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
  ☆14Updated 3 years ago