Parsers and algorithms for computational chemistry logfiles
☆391Updated this week
Alternatives and similar repositories for cclib
Users that are interested in cclib are comparing it to the libraries listed below
Sorting:
- Quantum chemistry program executor and IO standardizer (QCSchema).☆200Feb 15, 2026Updated last week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆159Feb 7, 2026Updated 3 weeks ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆181Feb 18, 2026Updated last week
- Semiempirical Extended Tight-Binding Program Package☆760Jan 30, 2026Updated last month
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆295Dec 9, 2025Updated 2 months ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆154Updated this week
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,142Feb 17, 2026Updated last week
- Computational Chemistry Input Generator☆51Feb 12, 2026Updated 2 weeks ago
- Geometry optimization code that includes the TRIC coordinate system☆204Feb 1, 2026Updated 3 weeks ago
- Python API for the extended tight binding program package☆125Sep 3, 2024Updated last year
- Python module for quantum chemistry☆1,531Updated this week
- Combining Psi4 and Numpy for education and development.☆387Jan 8, 2024Updated 2 years ago
- automated reaction profile generation☆198Feb 19, 2026Updated last week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆128Feb 11, 2026Updated 2 weeks ago
- NWChem: Open Source High-Performance Computational Chemistry☆586Feb 20, 2026Updated last week
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Jul 24, 2021Updated 4 years ago
- DFTB+ general package for performing fast atomistic simulations☆413Feb 5, 2026Updated 3 weeks ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆208Feb 14, 2026Updated last week
- Converts an xyz file to an RDKit mol object☆296Jan 22, 2025Updated last year
- A Schema for Quantum Chemistry☆105Nov 30, 2022Updated 3 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 4 months ago
- A curated list of Python packages related to chemistry☆1,353Sep 21, 2025Updated 5 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆539Jan 29, 2026Updated 3 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Oct 15, 2025Updated 4 months ago
- Library first implementation of the D3 dispersion correction☆78Feb 12, 2026Updated 2 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆135Jan 19, 2026Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆56Feb 5, 2026Updated 3 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format☆563Jan 31, 2026Updated last month
- Molecular Orbital PACkage☆167Updated this week
- general GTO integrals for quantum chemistry☆246Nov 16, 2025Updated 3 months ago
- A python module for manipulating cartesian and internal coordinates.☆87Jan 26, 2026Updated last month
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆86Jun 8, 2024Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆53Feb 1, 2024Updated 2 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆100Feb 11, 2025Updated last year