exa-analytics / exatomicLinks
A unified platform for theoretical and computational chemists
☆18Updated 2 weeks ago
Alternatives and similar repositories for exatomic
Users that are interested in exatomic are comparing it to the libraries listed below
Sorting:
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 8 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆27Updated 5 years ago
- Python input file generators for Avogadro 2☆16Updated 3 months ago
- Statistical models to predict new materials☆14Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Updated this week
- Quantum Chemistry Web Platform☆71Updated 2 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆86Updated last week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Computational Chemistry Input Generator☆50Updated 3 months ago
- ARC - Automatic Rate Calculator☆48Updated this week
- python simulation interface for molecular modeling☆103Updated 3 years ago
- A package for atom-typing as well as applying and disseminating forcefields☆139Updated last week
- Python Library for Automating Molecular Simulations☆88Updated this week
- Tinker: Software Tools for Molecular Design☆160Updated last week
- Tools for ThermoML parsing☆21Updated 4 years ago
- Flexible storage of chemical topology for molecular simulation☆68Updated last week
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- ☆15Updated 3 months ago
- ☆61Updated 6 months ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Updated 4 years ago
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 8 months ago
- Mychem is an extension for MySQL that makes possible to use cheminformatics functions within SQL queries.☆22Updated 7 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆85Updated 2 months ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Updated last year
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆45Updated 3 weeks ago