cclib / cclibLinks
Parsers and algorithms for computational chemistry logfiles
☆381Updated this week
Alternatives and similar repositories for cclib
Users that are interested in cclib are comparing it to the libraries listed below
Sorting:
- Packmol - Initial configurations for molecular dynamics simulations☆315Updated this week
- Conversion tool for molecular simulations☆216Updated last year
- Combining Psi4 and Numpy for education and development.☆380Updated last year
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆281Updated 2 weeks ago
- Semiempirical Extended Tight-Binding Program Package☆727Updated this week
- Files used in TMP Chem videos on computational chemistry☆236Updated 5 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆371Updated last week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆277Updated this week
- Development version of plumed 2☆463Updated this week
- Collective variables library for molecular simulation and analysis programs☆235Updated last week
- Parameter/topology editor and molecular simulator☆441Updated 3 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆283Updated last month
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆176Updated 2 months ago
- A repository for quantum chemistry basis sets☆185Updated 2 weeks ago
- A hierarchical, component based molecule builder☆203Updated this week
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆303Updated 3 weeks ago
- DFTB+ general package for performing fast atomistic simulations☆401Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆193Updated 3 weeks ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆453Updated 2 months ago
- molSimplify code☆202Updated last month
- the simple alchemistry library☆224Updated last month
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆442Updated 2 weeks ago
- An open library for the analysis of molecular dynamics trajectories☆676Updated last week
- Molecular Orbital PACkage☆162Updated last month
- Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…☆298Updated last month
- n2p2 - A Neural Network Potential Package☆240Updated 8 months ago
- Tool to build force field input files for molecular simulation☆184Updated 9 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆137Updated this week
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆178Updated 4 months ago
- ANI-1 neural net potential with python interface (ASE)☆225Updated last year