Alternatives and similar repositories for cfiles

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

• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 5 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆33Updated this week
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆25Updated 3 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 8 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…
  ☆42Updated 4 months ago
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆15Updated last week
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆72Updated 3 weeks ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 10 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆39Updated 10 months ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated 2 years ago
• grimme-lab / multicharge
  Electronegativity equilibration model for atomic partial charges
  ☆18Updated last month
• JFurness1 / EnergyLeveller
  A python script to plot an energy level diagram from an input file.
  ☆28Updated 4 years 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…
  ☆40Updated last week
• harharkh / sb_desc
  Calculation of the spherical Bessel descriptors for machine learning potentials.
  ☆9Updated 5 years ago
• votca / csg
  Coarse-graining potentials from atomistic references made easy
  ☆26Updated 3 years ago
• cstein / neb
  Nudged-Elastic Band implementation in python
  ☆24Updated 8 years ago
• geem-lab / pnictogen
  ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
  ☆17Updated 5 years ago
• jkitchin / python-reaxff
  python wrappers for generating training files for the ReaxFF code
  ☆24Updated 11 years ago
• wesbarnett / libgmxcpp
  C++ toolkit for use in reading in and analyzing Gromacs files
  ☆11Updated 4 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 2 years ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• LLNL / inq
  This is a mirror. Please check our main website on gitlab.
  ☆29Updated last month
• stefabat / MolecularIntegrals
  A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
  ☆10Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated 11 months ago
• QEF / q-e_schrodinger
  Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite
  ☆21Updated 11 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆25Updated 3 months ago
• MolSSI / MIRP
  MolSSI Integral Reference Project
  ☆25Updated 4 years ago
• funkymunkycool / Cube-Toolz
  Python tool to manipulate Gaussian cube files
  ☆44Updated last year