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.
☆22Updated 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 2 months ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆16Updated 6 months ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Updated 11 months ago
- Set of quantum chemistry programs and libraries☆44Updated 5 years ago
- Python tools for quantum chemical calculations☆21Updated 2 years ago
- funsies is a lightweight workflow engine 🔧☆41Updated 4 years ago
- Linear implementation of DFT calculations (CPU and GPU)☆28Updated 4 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated last week
- Modern and fast molecular analysis and modeling library for C++ and Python☆35Updated 9 months ago
- Computational Chemistry Input Generator☆50Updated 3 months ago
- Quantum Chemistry course resources available on github and other platforms☆53Updated 2 years ago
- Electronegativity equilibration model for atomic partial charges☆22Updated 2 months ago
- This is a mirror. Please check our main website on gitlab.☆29Updated 2 weeks ago
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Updated last month
- A mini-course offered to Undergrad chemistry students☆21Updated 4 years ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆14Updated 3 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated last year
- Calculating paramagnetic NMR effects in proteins☆10Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Machine learning tools for Chemistry☆10Updated 8 years ago
- Implementation of a machine learned density functional☆36Updated last year
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆78Updated 2 years ago
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆27Updated this week
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Updated 3 years ago
- ☆30Updated 5 years ago
- NWChem Documentation☆38Updated 2 weeks ago
- MPI parallelization for PySCF☆34Updated last year
- Superconductors material dataset☆26Updated 2 years ago