OpenChemistry / avogeneratorsLinks
Python input file generators for Avogadro 2
☆15Updated 3 weeks ago
Alternatives and similar repositories for avogenerators
Users that are interested in avogenerators are comparing it to the libraries listed below
Sorting:
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- A unified platform for theoretical and computational chemists☆18Updated last year
- ☆21Updated last month
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆29Updated last month
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated last year
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Updated 6 months ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated 11 months ago
- quantum chemistry common driver and databases☆16Updated 2 years ago
- ☆14Updated last month
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Updated 9 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last month
- Statistical models to predict new materials☆14Updated 2 years ago
- ☆61Updated 4 months ago
- python simulation interface for molecular modeling☆99Updated 3 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- JupyterLab extension for py3Dmol☆22Updated 3 years ago
- Quasiclassical and classical dynamics with Gaussian☆12Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- ARC - Automatic Rate Calculator☆46Updated 2 weeks ago
- Computational chemistry with free and open source software☆17Updated 3 years ago
- Machine learning tools for Chemistry☆10Updated 7 years ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Python tools for quantum chemical calculations☆20Updated last year
- An open-source, online textbook introducing Python programming to chemistry students☆26Updated 4 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Updated last year
- Non-covalent index plots in molecular systems.☆20Updated 8 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆22Updated 3 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year