alexvakimov / pyxaid-codeLinks
The main branch of the Pyxaid code
☆12Updated 8 years ago
Alternatives and similar repositories for pyxaid-code
Users that are interested in pyxaid-code are comparing it to the libraries listed below
Sorting:
- Gauge-including magnetically induced currents.☆31Updated last year
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Updated last year
- 2017-09-26 Linux source.☆20Updated 3 years ago
- Benchmark data for density-functional theory method development.☆16Updated 3 weeks ago
- ☆52Updated this week
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆10Updated 5 years ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated 2 weeks ago
- ☆30Updated 5 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 4 years ago
- Some examples of using pymatgen code☆23Updated last year
- GUI4dft - first free SIESTA oriented GUI☆26Updated 3 weeks ago
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- Tutorials showcasing various capabilities of Libra☆24Updated 2 weeks ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆27Updated 6 years ago
- Python framework for generating and validating pseudo potentials☆48Updated 2 years ago
- Generator of polynomial machine learning potentials☆17Updated last week
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 3 months ago
- A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations☆31Updated 4 months ago
- A poor man's density functional theory program☆14Updated this week
- ASE density-functional tight-binding calculator☆66Updated 9 months ago
- Wave-function analysis tool library☆28Updated last year
- Automated DFT Input File Generator using wxDragon☆14Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 3 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated last month