Alternatives and similar repositories for cfiles:

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

• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 4 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 7 months ago
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆58Updated this week
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 5 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 9 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆21Updated 11 months ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• ReactionMechanismGenerator / ARC
  ARC - Automatic Rate Calculator
  ☆45Updated this week
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated last month
• kbsezginel / chem-tools-tutorials
  Computational chemistry software tutorials
  ☆25Updated 6 years ago
• wesbarnett / libgmxcpp
  C++ toolkit for use in reading in and analyzing Gromacs files
  ☆11Updated 4 years ago
• votca / csg
  Coarse-graining potentials from atomistic references made easy
  ☆26Updated 3 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…
  ☆41Updated last month
• emleddin / pdbxyz-xyzpdb
  Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
  ☆14Updated 3 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated 11 months ago
• wmfschneider / CBE60547
  Computational Chemistry
  ☆19Updated 5 years ago
• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆33Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆48Updated last month
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆27Updated this week
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆15Updated 2 years ago
• cmelab / flowerMD
  Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
  ☆15Updated this week
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated 3 weeks ago
• m3g / Packmol.jl
  The future of Packmol
  ☆30Updated last week
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆24Updated 8 years ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 5 months ago
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆79Updated 2 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
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆14Updated 10 months ago