cclib / cclib
Parsers and algorithms for computational chemistry logfiles
☆361Updated this week
Alternatives and similar repositories for cclib:
Users that are interested in cclib are comparing it to the libraries listed below
- Combining Psi4 and Numpy for education and development.☆364Updated last year
- A repository for quantum chemistry basis sets☆172Updated 2 months ago
- Packmol - Initial configurations for molecular dynamics simulations☆265Updated this week
- Semiempirical Extended Tight-Binding Program Package☆650Updated this week
- Conversion tool for molecular simulations☆198Updated 10 months ago
- molSimplify code☆188Updated this week
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆163Updated 2 weeks ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆251Updated last month
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆284Updated last month
- n2p2 - A Neural Network Potential Package☆235Updated last month
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆243Updated 2 weeks ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆431Updated 4 months ago
- DFTB+ general package for performing fast atomistic simulations☆358Updated 3 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆339Updated last week
- Collective variables library for molecular simulation and analysis programs☆222Updated this week
- Tinker: Software Tools for Molecular Design☆140Updated 2 weeks ago
- Tool to build force field input files for molecular simulation☆168Updated 2 months ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆262Updated 5 months ago
- i-PI: a universal force engine☆257Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆145Updated 8 months ago
- Geometry optimization code that includes the TRIC coordinate system☆179Updated 3 months ago
- C library for finding and handling crystal symmetries☆315Updated last week
- ANI-1 neural net potential with python interface (ASE)☆221Updated last year
- Quantum chemistry program executor and IO standardizer (QCSchema).☆182Updated last week
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆148Updated last year
- Molecular Orbital PACkage☆147Updated 2 months ago
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆154Updated last year
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆423Updated 8 months ago
- Parameter/topology editor and molecular simulator☆419Updated 2 months ago
- the simple alchemistry library☆213Updated 4 months ago