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 2 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☆24Updated 3 years ago
- Set of quantum chemistry programs and libraries☆44Updated 4 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆30Updated 6 months ago
- This is a mirror. Please check our main website on gitlab.☆29Updated this week
- Linear implementation of DFT calculations (CPU and GPU)☆27Updated this week
- MLQD is a Python Package for Machine Learning-based Quantum Dissipative Dynamics☆15Updated 11 months ago
- Quantum Chemistry course resources available on github and other platforms☆52Updated last year
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Updated last week
- Python tools for quantum chemical calculations☆19Updated last year
- NWChem Documentation☆38Updated 2 weeks ago
- Wave-function analysis tool library☆28Updated 10 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆25Updated this week
- A modular electronic structure theory code☆21Updated 7 years ago
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- Modern and fast molecular analysis and modeling library for C++ and Python☆35Updated 3 months ago
- Superconductors material dataset☆26Updated last year
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆114Updated 3 years ago
- ☆15Updated last month
- ☆30Updated 5 years ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 3 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- Atomic Structure Generation from Reconstructing Structural Fingerprints☆16Updated 2 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆50Updated last year
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 8 months ago
- ☆23Updated 2 weeks ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- Electronegativity equilibration model for atomic partial charges☆19Updated 3 months ago