exa-analytics / exatomicLinks
A unified platform for theoretical and computational chemists
☆19Updated 8 months ago
Alternatives and similar repositories for exatomic
Users that are interested in exatomic are comparing it to the libraries listed below
Sorting:
- Python input file generators for Avogadro 2☆13Updated 5 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 8 months ago
- python simulation interface for molecular modeling☆93Updated 3 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 7 years ago
- An open-source, online textbook introducing Python programming to chemistry students☆26Updated 4 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated 2 weeks ago
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- ☆19Updated 5 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 10 months ago
- ARC - Automatic Rate Calculator☆46Updated this week
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Quantum Chemistry Web Platform☆68Updated 3 months ago
- ☆60Updated 2 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated 2 weeks ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆49Updated last week
- Statistical models to predict new materials☆14Updated 2 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆76Updated last week
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- Parallel algorithms for MDAnalysis☆31Updated 10 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 4 months ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆40Updated last week
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 3 weeks ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- A Python module for scripting with Q-Chem☆14Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 3 years ago