twoXes / awesome-quantum-chemistryLinks
Quantum Chemistry is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
☆21Updated 3 years ago
Alternatives and similar repositories for awesome-quantum-chemistry
Users that are interested in awesome-quantum-chemistry are comparing it to the libraries listed below
Sorting:
- Amons-based quantum machine learning for quantum chemistry☆25Updated last month
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Updated 10 months ago
- This is a mirror. Please check our main website on gitlab.☆29Updated this week
- Linear implementation of DFT calculations (CPU and GPU)☆28Updated 3 months ago
- Quantum Chemistry course resources available on github and other platforms☆53Updated last year
- Python tools for quantum chemical calculations☆20Updated last year
- Machine learning tools for Chemistry☆10Updated 7 years ago
- Set of quantum chemistry programs and libraries☆44Updated 5 years ago
- Computational Chemistry Input Generator☆50Updated 2 months ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Updated 2 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Electronegativity equilibration model for atomic partial charges☆21Updated last month
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆26Updated 3 weeks ago
- funsies is a lightweight workflow engine 🔧☆41Updated 4 years ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆16Updated 5 months ago
- Modern and fast molecular analysis and modeling library for C++ and Python☆35Updated 8 months ago
- NWChem Documentation☆38Updated 3 weeks ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Updated 3 years ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆17Updated last week
- quantum chemistry common driver and databases☆16Updated 3 years ago
- Open Source Exascale Quantum Chemistry Software☆29Updated last month
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Website documentation for the VeloxChem program.☆15Updated 2 months ago
- ☆30Updated 5 years ago
- MLQD is a Python Package for Machine Learning-based Quantum Dissipative Dynamics☆16Updated last year
- Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.☆30Updated 4 years ago
- Wave-function analysis tool library☆28Updated last year
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 4 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18Updated 7 years ago